Browse by Current Cardiff authors

, Isaacs, Mark A.

and Georgios, Kyriakou

2025. Considerations on the XPS Analysis of 2H-TaS2 (0001). Surface and Interface Analysis 57 (10) , pp. 802-808. 10.1002/sia.70013

Abdul Nasir, Jamal, Guan, Jingcheng, Jee, Woongkyu, Woodley, Scott M., Sokol, Alexey A., Catlow, C. Richard A.

and Elena, Alin-Marin 2025. Modelling silica using MACE-MP machine learnt interatomic potentials. Physical Chemistry Chemical Physics 27 , pp. 19784-19796. 10.1039/d5cp01882j

Zhu, Lei, Zhang, Xingfan, Lu, You, Keal, Thomas W., Buckeridge, John, Catlow, C. Richard A.

and Sokol, Alexey A. 2025. Optical properties of intrinsic vacancy and interstitial defects in AlN. APL Materials 13 (9) , 091105. 10.1063/5.0287150

Zhang, Xingfan, Yoko, Akira, Zhou, Yi, Jee, Woongkyu, Mayoral, Alvaro, Liu, Taifeng, Guan, Jingcheng, Lu, You, Keal, Thomas W., Buckeridge, John, Ninomiya, Kakeru, Nishibori, Maiko, Yamamoto, Susumu, Matsuda, Iwao, Adschiri, Tadafumi, Terasaki, Osamu, Woodley, Scott M., Catlow, C. Richard A.

and Sokol, Alexey A. 2025. Surface-driven electron localization and defect heterogeneity in ceria. Journal of the American Chemical Society 147 (37) , 33888–33902. 10.1021/jacs.5c10679

Ming, Jing, Zhang, Xingfan, Leszczyńska-Redek, Marzena, Malys, Marcin, Wojcik, Maciej, Wrobel, Wojciech, Hull, Stephen, Krok, Franciszek, Jee, Woongkyu, Krynski, Marcin, Sokol, Alexey A., Woodley, Scott M., Catlow, C. Richard A.

and Abrahams, Isaac 2025. Probing dopant size effects on defect clustering and vacancy ordering in lanthanide-doped ceria. Journal of the American Chemical Society 147 (35) , pp. 31992-32004. 10.1021/jacs.5c09862

Jurado A., David A., Higham, Michael D., Catlow, C. Richard A.

and Krossing, Ingo 2025. Electronic effects of AI doping on the mechanism of methanol formation on an AI doped Cu/ZnO interface model. ChemCatChem , e00824. 10.1002/cctc.202500824

Sharma, Pankaj, Evers, Koen, Delarmelina, Maicon

, Bykov, Anton Y., Wilding, Martin, He, Tianhao, Zayats, Anatoly V., Catlow, Richard A.

and Xie, Fang 2025. Plasmonic gold nanostars conjugated poly(heptazine imide) for photocatalytic H2O2 production from O2 reduction †. EES Catalysis 10.1039/d5ey00216h

Jurado A., David A., Higham, Michael D., Poh, Yong Rui, Catlow, C. Richard A.

and Krossing, Ingo 2025. Mechanism of CO2 conversion to methanol on a highly representative model Cu/ZnO interface. Journal of Catalysis 446 , 115997. 10.1016/j.jcat.2025.115997

Boudjema, Lotfi, Dahiya, Anil Kumar, da Silva, Ivan, Gianolio, Diego, Nduka, Izuchika, Schuster, Manfred Erwin, Theodora van de Kerkhof, Gea, Kalinowska, Paulina, Borrego-Marin, Emilio, Navarro, Jorge A. R., Colombo, Valentina, McCorquodale, June, Grinter, David C., Ferrer, Pilar, Held, Georg, Catlow, C. Richard A.

and Arrigo, Rosa 2025. Synthesis optimization, adsorption properties and spectroscopic investigation of an NH 2 -tagged Cu-based MOF with open metal sites †. Materials Advances 10.1039/d5ma00666j

Camino, Bruno, Buckeridge, John, Chancellor, Nicholas, Catlow, C. Richard A.

, Ferrari, Anna Maria, Warburton, Paul A., Sokol, Alexey A. and Woodley, Scott M. 2025. Exploring the thermodynamics of disordered materials with quantum computing. Science Advances 11 (23) , eadt7156. 10.1126/sciadv.adt7156

Nieva de la Hidalga, Abraham

, Liborio, Leandro, Austin, Patrick, Devadasan, Subindev, Underwood, Tom, Belozerov, Alexander, Wilding, Martin, Ramanan, Nitya and Catlow, C. Richard A.

2025. Facilitating reproducibility in catalysis research with managed workflows and RO-Crates: a Galaxy case study. ChemCatChem 17 (10) , e202401676. 10.1002/cctc.202401676

Kang, Xinchen, Li, Lili, Wang, Hengan, Luo, Tian, Xu, Shaojun, Chen, Yinlin, Carter, Joseph H., Wang, Zi, Sheveleva, Alena M., Lyu, Kai, Han, Xue, Tuna, Floriana, McInnes, Eric J. L., Tang, Chiu C., Liu, Lifei, Han, Buxing, Gibson, Emma K., Catlow, C. Richard A.

, Yang, Sihai and Schröder, Martin 2025. Hierarchical porous metal–organic polyhedra for efficient oxidative cleavage of β-o-4 bonds in lignin model compound. CCS Chemistry 7 (4) , pp. 1016-1026. 10.31635/ccschem.024.202404991

Zhang, Yunyu, Butler, Keith T., Higham, Michael D. and Catlow, C. Richard A.

2025. REMatch plus SOS: Machine-learning-accelerated structure prediction for supported metal nanoclusters. Physical Review Materials 9 (3) , 033801. 10.1103/physrevmaterials.9.033801

Matam, Santhosh K., Sharma, P. K., Yu, E. H., Drivas, C., Khan, M. D., Wilding, M., Ramanan, N., Gianolio, D., Isaacs, M. A., Guan, S., Davies, P. R.

2025. Operando X-ray absorption spectroscopic flow cell for electrochemical CO2 reduction: new insight into the role of copper species. Catalysis Science & Technology 15 (4) , pp. 1070-1081. 10.1039/D4CY00602J

Matam, Santhosh K., Boudjema, Lotfi, Quesne, Matthew G., Taylor, James D. and Catlow, C. Richard A.

2025. A complementary experimental and computational study on methanol adsorption isotherms of H-ZSM-5. Physical Chemistry Chemical Physics 27 (5) , pp. 2601-2614. 10.1039/d4cp03761h
Item availability restricted.

Liu, Taifeng, Zhang, Xingfan, Guan, Jingcheng, Chen, Xuebo, Lu, You, Keal, Thomas W., Buckeridge, John, Catlow, C. Richard A.

and Sokol, Alexey A. 2025. Origins of intrinsic p-type conductivity, p–n transition and substoichiometry in SrO. Journal of Materials Chemistry A: materials for energy and sustainability 13 (10) , pp. 7176-7186. 10.1039/d4ta07690g

Xie, Jijia, Fu, Cong, Quesne, Matthew G., Guo, Jian, Wang, Chao, Xiong, Lunqiao, Windle, Christopher D., Gadipelli, Srinivas, Guo, Zheng Xiao, Huang, Weixin, Catlow, C. Richard A.

and Tang, Junwang 2025. Methane oxidation to ethanol by a molecular junction photocatalyst. Nature 639 , pp. 368-374. 10.1038/s41586-025-08630-x

Catlow, C. Richard A.

2025. Editorial: new Editor-in-Chief and the 360th anniversary of Philosophical Transactions. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 383 (2288) , 20240557. 10.1098/rsta.2024.0557

Abdul Nasir, Jamal, Beale, Andrew M. and Catlow, C. Richard A.

2024. Understanding deNO x mechanisms in transition metal exchanged zeolites. Chemical Society Reviews 53 (23) , pp. 11657-11691. 10.1039/d3cs00468f

Zheng, Zhikeng, Liu, Bin, Qiu, Jiaxiang, Xu, Shaojun, Wang, Yuchen, Zhang, Man, Li, Ke, Sun, Zhongti, Li, Ziang, Wan, Yangyang, Catlow, C. Richard A.

and Yan, Kai 2024. Effectively regulating electrooxidation of formic acid over bimetallic PtCo alloys via the integration of theory and experiment. ACS Catalysis 14 (24) , pp. 18333-18344. 10.1021/acscatal.4c06198
Item availability restricted.

Islam, Mazharul M., Catlow, C. Richard A.

and Roldan, Alberto

2024. Insights into catalytic oxidative reaction mechanisms of pentane on the Ru(0001) surface. Journal of Physical Chemistry C 10.1021/acs.jpcc.4c05735

Abdul Nasir, Jamal, Guan, Jingcheng, Keal, Thomas W., Lu, You, Sokol, Alexey A. and Catlow, C. Richard A.

2024. The Rôle of Iron in Zeolite Beta for deNOx Catalysis. Journal of Catalysis 438 , 115696. 10.1016/j.jcat.2024.115696

Zhu, Lei, Zhang, Xingfan, Hou, Qing, Lu, You, Keal, Thomas W., Buckeridge, John, Catlow, C. Richard A.

and Sokol, Alexey A. 2024. Formation of intrinsic point defects in AlN: a study of donor and acceptor characteristics using hybrid QM/MM techniques †. Journal of Materials Chemistry A: materials for energy and sustainability 12 (37) , pp. 25449-25464. 10.1039/d4ta04335a

Hutchings, Graham J.

, Catlow, C. Richard

, Davidson, Matthew, Rosseinsky, Matthew J. and Williams, Charotte 2024. Preface to ‘Green carbon for the chemical industry of the future’. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 382 (2282) , 20230274. 10.1098/rsta.2023.0274

Shao, Li, Daisley, Angela, Higham, Michael, Catlow, C. Richard A.

, Hargreaves, Justin S.J. and Hector, Andrew L. 2024. Structures and ammonia synthesis activity of hexagonal ruthenium iron nitride phases. iScience 27 (9) , 110795. 10.1016/j.isci.2024.110795

Stere, Cristina E., Delarmelina, Maicon

, Dlamini, Mbongiseni W., Chansai, Sarayute, Davies, Philip R.

, Hutchings, Graham J.

and Hardacre, Christopher 2024. Removal and oxidation of low concentration tert -butanol from potable water using nonthermal plasma coupled with metal oxide adsorption. ACS ES&T engineering 4 (9) , pp. 2121-2134. 10.1021/acsestengg.4c00166

Ngoepe, Phuti E., Chadwick, Alan V., Sithole, Happy M., Mokhele, Khotso D. K. and Catlow, C. Richard A.

2024. Materials modelling in the University of Limpopo. Interface Focus 14 (4) , 20240005. 10.1098/rsfs.2024.0005

Catlow, C. Richard A.

and Pickett, John

2024. Science and innovation in Sub-Saharan Africa: an introduction. Interface Focus 14 (4) , 20240020. 10.1098/rsfs.2024.0020

Bauer, Stefan, Benner, Peter, Bereau, Tristan, Blum, Volker, Boley, Mario, Carbogno, Christian, Catlow, C. Richard A.

, Dehm, Gerhard, Eibl, Sebastian, Ernstorfer, Ralph, Fekete, Ádám, Foppa, Lucas, Fratzl, Peter, Freysoldt, Christoph, Gault, Baptiste, Ghiringhelli, Luca M., Giri, Sajal K., Gladyshev, Anton, Goyal, Pawan, Hattrick-Simpers, Jason, Kabalan, Lara, Karpov, Petr, Khorrami, Mohammad S., Koch, Christoph T., Kokott, Sebastian, Kosch, Thomas, Kowalec, Igor, Kremer, Kurt, Leitherer, Andreas, Li, Yue, Liebscher, Christian H., Logsdail, Andrew J.

, Lu, Zhongwei, Luong, Felix, Marek, Andreas, Merz, Florian, Mianroodi, Jaber R., Neugebauer, Jörg, Pei, Zongrui, Purcell, Thomas A. R., Raabe, Dierk, Rampp, Markus, Rossi, Mariana, Rost, Jan-Michael, Saal, James, Saalmann, Ulf, Sasidhar, Kasturi Narasimha, Saxena, Alaukik, Sbailò, Luigi, Scheidgen, Markus, Schloz, Marcel, Schmidt, Daniel F., Teshuva, Simon, Trunschke, Annette, Wei, Ye, Weikum, Gerhard, Xian, R Patrick, Yao, Yi, Yin, Junqi, Zhao, Meng and Scheffler, Matthias 2024. Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 32 (6) , 063301. 10.1088/1361-651x/ad4d0d

Decarolis, Donato, Panchal, Monik, Quesne, Matthew, Mohammed, Khaled, Xu, Shaojun, Isaacs, Mark, Clark, Adam H., Keenan, Luke L., Wakisaka, Takuo, Kusada, Kohei, Kitagawa, Hiroshi, Catlow, C. Richard A.

, Gibson, Emma K., Goguet, Alexandre and Wells, Peter P. 2024. Localized thermal levering events drive spontaneous kinetic oscillations during CO oxidation on Rh/Al 2 O 3. Nature Catalysis 7 (7) , pp. 829-837. 10.1038/s41929-024-01181-w

Zhang, Xingfan, Blackman, Christopher, Palgrave, Robert G., Ashraf, Sobia, Dey, Avishek, Blunt, Matthew O., Zhang, Xu, Liu, Taifeng, Sun, Shijia, Zhu, Lei, Guan, Jingcheng, Lu, You, Keal, Thomas W., Buckeridge, John, Catlow, C. Richard A.

and Sokol, Alexey A. 2024. Environment-driven variability in absolute band edge positions and work functions of reduced ceria. Journal of the American Chemical Society 146 , 16814–16829. 10.1021/jacs.4c05053

Islam, Mazharul M., Catlow, C. Richard A.

and Roldan Martinez, Alberto

2024. Mechanistic pathways for the dehydrogenation of alkanes on Pt(111) and Ru(0001) surfaces. ChemCatChem 16 (11) , e202301386. 10.1002/cctc.202301386

Sun, Shijia, Higham, Michael D., Zhang, Xingfan and Catlow, C. Richard A.

2024. Multiscale investigation of the mechanism and selectivity of CO2 hydrogenation over Rh(111). ACS Catalysis 14 , 5503–5519. 10.1021/acscatal.3c05939

Al Sobhi, Samia, AlShibane, Ihfaf, Catlow, C. Richard A.

, Daisley, Angela, Hargreaves, Justin S. J., Hector, Andrew L., Higham, Michael D. and Zeinalipour‐Yazdi, Constantinos D. 2023. A Comparison of the reactivity of the lattice nitrogen in tungsten substituted Co3Mo3N and Ni2Mo3N. ChemSusChem 16 (22) , e202300945. 10.1002/cssc.202300945

Matam, Santhosh K., Silverwood, Ian P., Boudjema, Lotfi, O'Malley, Alexander J. and Catlow, C. Richard A.

2023. Methanol diffusion and dynamics in zeolite H-ZSM-5 probed by quasi-elastic neutron scattering and classical molecular dynamics simulations. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2259) , 20220335. 10.1098/rsta.2022.0335

Wilding, Martin C., Sella, Andrea, Howard, Christopher A., Sobrido, Ana Jorge and Catlow, C. R. A.

2023. Exploring the length scales, timescales and chemistry of challenging materials (Part 2). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2259) , 20230175. 10.1098/rsta.2023.0175

Zhang, Xingfan, Liu, Taifeng, Zhu, Lei, Guan, Jingcheng, Lu, You, Keal, Thomas W., Buckeridge, John, Catlow, C. Richard A.

and Sokol, Alexey A. 2023. Bulk and surface contributions to ionisation potentials of metal oxides. Angewandte Chemie 135 (40) , e202308411. 10.1002/ange.202308411

Tomer, Ajay, Islam, Mazharul M., Bahri, Mounib, Inns, Donald R., Manning, Troy D., Claridge, John B., Browning, Nigel D., Catlow, C. Richard A.

, Roldan, Alberto

, Katsoulidis, Alexandros P. and Rosseinsky, Matthew J. 2023. Enhanced production and control of liquid alkanes in the hydrogenolysis of polypropylene over shaped Ru/CeO2 catalysts. Applied Catalysis A: General 666 , 119431. 10.1016/j.apcata.2023.119431

Stacey, Edward, Quesne, Matthew G. and Catlow, Richard

2023. Computational investigation of the structures and energies of microporous materials. Microporous and Mesoporous Materials 358 , 112382. 10.1016/j.micromeso.2022.112382

Xie, Zijuan, Buckeridge, John, Catlow, C. Richard. A

, Zhang, Anping, Keal, Thomas W., Sherwood, Paul, Lu, You, Woodley, Scott M. and Sokol, Alexey A. 2023. Overcoming the compensation of acceptors in GaN:Mg by defect complex formation. APL Materials 11 (8) , 080701. 10.1063/5.0148858

Wilding, Martin C., Sella, Andrea, Howard, Christopher A., Jorge Sobrido, Ana and Catlow, Richard A.

2023. Exploring the length scales, timescales and chemistry of challenging materials (Part 1). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2258) , 20220353. 10.1098/rsta.2022.0353

Zhang, Xingfan, Liu, Taifeng, Zhu, Lei, Guan, Jingcheng, Lu, You, Keal, Thomas W., Buckeridge, John, Catlow, C.Richard A.

and Sokol, Alexey A. 2023. Bulk and surface contributions to ionisation potentials of metal oxides. Angewandte Chemie International Edition , e202308411. 10.1002/anie.202308411

Catlow, C. Richard A.

, Chutia, Arunabhiram and Quesne, Matthew G. 2023. Computational modelling in catalytic science. Physical Chemistry Chemical Physics 25 (31) , pp. 20775-20776. 10.1039/D3CP90127K

Zhu, Lei, Catlow, C. Richard A.

, Hou, Qing, Zhang, Xingfan, Buckeridge, John and Sokol, Alexey A. 2023. Computational study of native defects and defect migration in wurtzite AlN: an atomistic approach †. Journal of Materials Chemistry A: materials for energy and sustainability 11 (28) , pp. 15482-15498. 10.1039/d2ta09503c

Kabalan, Lara, Kowalec, Igor, Rigamonti, Santiago, Troppenz, Maria, Draxl, Claudia, Catlow, C Richard

and Logsdail, Andrew J

2023. Investigation of the Pd (1− x ) Zn x alloy phase diagram using ab initio modelling approaches. Journal of Physics: Condensed Matter 35 (40) , 405402. 10.1088/1361-648x/ace01a

Higham, Michael D., Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J. and Catlow, C. Richard A.

2023. Mechanism of ammonia synthesis on Fe 3 Mo 3 N †. Faraday Discussions 243 , pp. 77-96. 10.1039/d2fd00148a

Daisley, Angela, Higham, Michael, Catlow, C. Richard A.

and Hargreaves, Justin S. J. 2023. Experimental and theoretical investigations on the anti-perovskite nitrides Co 3 CuN, Ni 3 CuN and Co 3 MoN for ammonia synthesis †. Faraday Discussions 243 , pp. 97-125. 10.1039/d2fd00151a

Catlow, C. Richard A.

, De Leeuw, Nora H.

, Michaelides, Angelos and Woodley, Scott M. 2023. Supercomputing modelling of advanced materials: preface. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2250) , 20220252. 10.1098/rsta.2022.0252

Guan, Jingcheng, Lu, You, Sen, Kakali, Abdul Nasir, Jamal, Desmoutier, Alec W., Hou, Qing, Zhang, Xingfan, Logsdail, Andrew J.

, Dutta, Gargi, Beale, Andrew M., Strange, Richard W., Yong, Chin, Sherwood, Paul, Senn, Hans M., Catlow, C. richard A.

, Keal, Thomas W. and Sokol, Alexey A. 2023. Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2250) , 20220234. 10.1098/rsta.2022.0234

Sharma, Pankaj

, Sharma, Monika, Dearg, Malcolm, Wilding, Martin, Slater, Thomas J. A.

2023. Cd/Pt precursor solution for solar H 2 production and in situ photochemical synthesis of Pt single‐atom decorated CdS nanoparticles. Angewandte Chemie International Edition 62 (20) , e202301239. 10.1002/anie.202301239

Catlow, Richard

2023. Catalysis Hub special collection: editorial. Royal Society Open Science 10 (5) , 230484. 10.1098/rsos.230484

Lu, You, Sen, Kakali, Yong, Chin, Gunn, David S. D., Purton, John A., Guan, Jingcheng, Desmoutier, Alec, Abdul Nasir, Jamal, Zhang, Xingfan, Zhu, Lei, Hou, Qing, Jackson-Masters, Joe, Watts, Sam, Hanson, Rowan, Thomas, Harry N., Jayawardena, Omal, Logsdail, Andrew J.

, Woodley, Scott M., Senn, Hans M., Sherwood, Paul, Catlow, Richard

, Sokol, Alexey A. and Keal, Thomas W. 2023. Multiscale QM/MM modelling of catalytic systems with ChemShell †. Physical Chemistry Chemical Physics 10.1039/d3cp00648d

Gianolio, Diego, Higham, Michael D., Quesne, Matthew G., Aramini, Matteo, Xu, Ruoyu, Large, Alex I., Held, Georg, Velasco-Vélez, Juan-Jesús, Haevecker, Michael, Knop-Gericke, Axel, Genovese, Chiara, Ampelli, Claudio, Schuster, Manfred Erwin, Perathoner, Siglinda, Centi, Gabriele, Catlow, Richard

and Arrigo, Rosa 2023. Interfacial chemistry in the electrocatalytic hydrogenation of CO2 over C‑supported Cu-based systems. ACS Catalysis 13 (9) , pp. 5876-5895. 10.1021/acscatal.3c01288

Catlow, C. Richard A.

2023. Crystal structure prediction: achievements and opportunities. IUCrJ 10 (2) , pp. 143-144. 10.1107/S2052252523001835

Hutchings, Graham

, Davidson, Matthew, Catlow, Richard

, Hardacre, Christopher, Turner, Nicholas, Williams, Charlotte, Mulholland, Adrian, Goodall, Josie and Mitchell, Chris, eds. 2023. Modern developments in catalysis - Volume 2. World Scientific Publishing Europe Ltd. 10.1142/q0354

Hutchings, Graham

, Davidson, Matthew, Catlow, Richard

, Hardacre, Christopher, Turner, Nicholas, Williams, Charlotte, Mulholland, Adrian, Goodall, Josie and Mitchell, Chris 2023. Front Matter. Hutchings, Graham, Davidson, Matthew, Catlow, Richard, Hardacre, Christopher, Turner, Nicholas, Williams, Charlotte, Mulholland, Adrian, Goodall, Josie and Mitchell, Chris, eds. Modern Developments in Catalysis, Vol. 2. London, UK: World Scientific Publishing Europe Ltd, i–xxxi. (10.1142/9781800612013_fmatter)

Hutchings, Graham

, Davidson, Matthew, Catlow, Richard

, Hardacre, Christopher, Turner, Nicholas, Williams, Charlotte, Mulholland, Adrian, Goodall, Josie and Mitchell, Chris 2023. Back Matter. Hutchings, Graham, Davidson, Matthew, Catlow, Richard, Hardacre, Christopher, Turner, Nicholas, Williams, Charlotte, Mulholland, Adrian, Goodall, Josie and Mitchell, Chris, eds. Modern Developments in Catalysis, London, UK: World Scientific Publishing Europe Ltd., 595 - 607. (10.1142/9781800612013_bmatter)

Sharma, Pankaj

, Sharma, Monika, Dearg, Malcolm, Wilding, Martin, Slater, Thomas J. A.

2023. Cd/Pt precursor solution for solar H2 production and in situ photochemical synthesis of Pt single-atom decorated CdS aanoparticles.. Angewandte Chemie , pp. 1-11. 10.1002/ange.202301239

Delarmelina, Maicon

, Dlamini, Mbongiseni, Pattisson, Samuel, Davies, Philip Rosser

, Hutchings, Graham

and Catlow, Charles

2023. The effect of dissolved chlorides on the photocatalytic degradation properties of titania in wastewater treatment. Physical Chemistry Chemical Physics 25 , pp. 4161-4176. 10.1039/D2CP03140J

Edwards, Peter P., Pyper, Nicholas C., Jie, Xiangyu, Slocombe, Daniel R.

, Islam, M. Saiful and Dobson, Peter J. 2023. Orbital-selective hole and hole-pair formation and Bose condensation in high-temperature superconductors. Journal of Solid State Chemistry 317 (Part A) , 123529. 10.1016/j.jssc.2022.123529

Abdul Nasir, Jamal, Guan, Jingcheng, Keal, Thomas W., Desmoutier, Alec W., Lu, You, Beale, Andrew M., Catlow, Charles

and Sokol, Alexey A. 2023. Influence of solvent on selective catalytic reduction of nitrogen oxides with ammonia over cu-cha zeolite. Journal of the American Chemical Society 145 , pp. 247-259. 10.1021/jacs.2c09823

Zhang, Xingfan, Zhu, Lei, Hou, Qing, Guan, Jingcheng, Lu, You, Keal, Thomas W., Buckeridge, John, Catlow, Charles

and Sokol, Alexey A. 2023. Toward a consistent prediction of defect chemistry in ceo2. Chemistry of Materials 35 (1) , pp. 207-227. 10.1021/acs.chemmater.2c03019

Xu, Shaojun, Fan, Xiaolei, Chen, Huanhao, Hardacre, Christopher and Catlow, Richard

2023. Non-thermal plasma-assisted catalysis for carbon neutrality. Hutchings, Graham, Davidson, Matthew, Catlow, Richard, Hardacre, Christopher, Turner, Nicholas, Williams, Charlotte, Mulholland, Adrian, Goodall, Josie and Mitchell, Chris, eds. Modern Developments in Catalysis Vol 2, World Scientific, pp. 117-158. (10.1142/9781800612013_0003)

Matam, Santhosh K., O'Malley, Alexander J., Silverwood, Ian and Catlow, Richard

2023. Dynamics and reactivity of methanol in zeolite H-ZSM-5. Hutchings, Graham, Davidson, Matthew, Catlow, Richard, Hardacre, Christopher, Turner, Nicholas, Williams, Charlotte, Mulholland, Adrian, Goodall, Josie and Mitchell, Chris, eds. Modern Developments in Catalysis Vol 2, World Scientific, pp. 219-254. (10.1142/9781800612013_0006)

Quesne, Matthew G., Higham, Michael D. and Catlow, Richard

2023. Advances in modelling reaction mechanisms: bridging the gap between homogeneous and heterogeneous catalysis. Hutchings, Graham, Davidson, Matthew, Catlow, Richard, Hardacre, Christopher, Turner, Nicholas, Williams, Charlotte, Mulholland, Adrian, Goodall, Josie and Mitchell, Chris, eds. Modern Developments in Catalysis Vol 2, pp. 327-376. (10.1142/9781800612013_0009)

Delarmelina, Maicon

and Catlow, Richard

2023. Periodic density functional theory approaches for exploring metal oxides in catalysis. Hutchings, Graham, Davidson, Matthew, Catlow, Richard, Hardacre, Christopher, Turner, Christopher, Williams, Charlotte, Mulholland, Adrian, Goodall, Josie and Mitchell, Chris, eds. Modern Developments in Catalysis Vol 2, World Scientific, pp. 377-421. (10.1142/9781800612013_0010)

Minova, Ivalina B., Matam, Santhosh K., Frogley, Mark D., Cinque, Gianfelice, Catlow, Richard

, Wright, Paul A. and Howe, Russell F. 2023. Chapter 11: Insights into methanol-to-hydrocarbon catalysis over ZSM-5 and SAPO-34 from operando synchrotron infrared microspectroscopy. Hutchings, Graham, Davidson, Matthew, Catlow, Richard, Hardacre, Christopher, Turner, Nicholas, Williams, Charlotte, Mulholland, Adrian and Mitchell, Chris, eds. Modern Developments in Catalysis Vol 2, World Scientific, pp. 423-460. (10.1142/9781800612013_0011)

Zhang, Man, Xu, Shaojun, Boubeche, Mebrouka, Decarolis, Donato, Huang, Yizhe, Liu, Biying, Gibson, Emma K., Li, Xin, Wang, Yuchen, Luo, Huixia, Catlow, C. Richard A.

and Yan, Kai 2022. Designed TiS2 nanosheets for efficient electrocatalytic reductive amination of biomass-derived furfurals. Green Chemistry 24 (24) , pp. 9570-9578. 10.1039/D2GC03234A

Ortiz-Roldan, Jose M., Balestra, Salvador R. G., Bueno-Perez, Rocio, Calero, Sofía, Garcia-Perez, Elena, Catlow, C. Richard A.

, Ruiz-Salvador, A. Rabdel and Hamad, Said 2022. Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 478 (2266) , 20220201. 10.1098/rspa.2022.0201

Nieva de la Hidalga, Abraham

, Goodall, Josephine, Catlow, Richard

, Anyka, Corinne and Matthews, Brian 2022. A portal for indexing distributed FAIR digital objects for catalysis research. Research Ideas and Outcomes 8 , e95770. 10.3897/rio.8.e95770

Sharma, Pankaj

, Slater, Thomas J. A.

, Sharma, Monika, Bowker, Michael

2022. Enhanced H2O2 production via photocatalytic O2 reduction over structurally-modified poly(heptazine imide). Chemistry of Materials 34 (12) , pp. 5511-5521. 10.1021/acs.chemmater.2c00528

Liu, Taifeng, Zhang, Xingfan, Guan, Jingcheng, Catlow, C. Richard A.

, Walsh, Aron, Sokol, Alexey A. and Buckeridge, John 2022. Insight into the Fergusonite–Scheelite phase transition of ABO4-type oxides by density functional theory: a case study of the subtleties of the ground state of BiVO4. Chemistry of Materials 34 (12) , 5334–5343. 10.1021/acs.chemmater.1c04417

Lawes, Naomi, Gow, Isla, Smith, Louise R., Aggett, Kieran, Hayward, James, Kabalan, Lara, Logsdail, Andrew J

, Slater, Thomas

, Dearg, Malcolm, Morgan, David John

, Dummer, Nicholas F.

, Taylor, Stuart H.

, Catlow, Richard

, Bowker, Michael

and Hutchings, Graham

2022. Methanol synthesis from CO2 and H2 using supported Pd alloy catalysts. Faraday Discussions 10.1039/D2FD00119E

Khan, Alveena Z., Alitt, Jacob, Germaney, Rhiannon, Hamada, Ikutaro, Wells, Peter P., Dimitratos, Nikolaos, Catlow, C. Richard A.

, Villa, Alberto and Chutia, Arunabhiram 2022. A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces. Royal Society Open Science 9 (3) , 211516. 10.1098/rsos.211516

Bowker, Michael

, Lawes, Naomi, Gow, Isla, Hayward, James, Esquius, Jonathan Ruiz, Richards, Nia, Smith, Louise R., Slater, Thomas J.A.

, Davies, Thomas E., Dummer, Nicholas F.

, Kabalan, Lara, Logsdail, Andrew

, Catlow, Richard C.

, Taylor, Stuart

2022. The critical role of βPdZn alloy in Pd/ZnO catalysts for the hydrogenation of carbon dioxide to methanol. ACS Catalysis 12 (9) , pp. 5371-5379. 10.1021/acscatal.2c00552

Nieva de la Hidalga, Abraham

, Decarolis, Donato, Xu, Shaojun, Matam, Santhosh, Enciso, Willinton Yesid Hernández, Goodall, Josephine, Matthews, Brian and Catlow, C. Richard A.

2022. A workflow demonstrator for processing catalysis research data. Data Intelligence 4 (2) , pp. 455-470. 10.1162/dint_a_00143

Kowalec, Igor, Kabalan, Lara, Catlow, C. Richard A.

and Logsdail, Andrew J.

2022. A computational study of direct CO2 hydrogenation to methanol on Pd surfaces. Physical Chemistry Chemical Physics 24 (16) , pp. 9360-9373. 10.1039/D2CP01019D

Silveri, Fabrizio, Quesne, Matthew G., Viñes, Francesc, Illas, Francesc, Catlow, C. Richard A.

and de Leeuw, Nora H.

2022. Catalytic reduction of carbon dioxide on the (001), (011), and (111) surfaces of TiC and ZrC: a computational study. Journal of Physical Chemistry C 126 (11) , 5138–5150. 10.1021/acs.jpcc.1c10180

Crawley, James W. M., Gow, Isla E., Lawes, Naomi, Kowalec, Igor, Kabalan, Lara, Catlow, C. Richard A.

, Logsdail, Andrew J.

, Taylor, Stuart H.

, Dummer, Nicholas F.

2022. Heterogeneous trimetallic nanoparticles as catalysts. Chemical Reviews 122 (6) , pp. 6795-6849. 10.1021/acs.chemrev.1c00493

Nieva de la Hidalga, Abraham

, Goodall, Josephine, Anyika, Corinne, Matthews, Brian and Catlow, C. Richard A.

2022. Designing a data infrastructure for catalysis science aligned to FAIR data principles. Catalysis Communications 162 , 106384. 10.1016/j.catcom.2021.106384

Delarmelina, Maicon

, Carneiro, José Walkimar de M., Catlow, C. Richard A.

and Bühl, Michael 2022. Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds. Catalysis Communications 162 , 106385. 10.1016/j.catcom.2021.106385

Hou, Qing, Buckeridge, John, Walsh, Aron, Xie, Zijuan, Lu, You, Keal, Thomas W., Guan, Jingcheng, Woodley, Scott M., Catlow, C. Richard A.

and Sokol, Alexey A. 2021. The interplay of interstitial and substitutional copper in zinc oxide. Frontiers in Chemistry 9 , 780935. 10.3389/fchem.2021.780935

Negahdar, Leila, Omori, Naomi E., Quesne, Matthew G., Frogley, Mark D., Cacho-Nerin, Fernando, Jones, Wilm, Price, Stephen W. T., Catlow, C. Richard A.

and Beale, Andrew M. 2021. Elucidating the significance of copper and nitrate speciation in Cu-SSZ-13 for N2O formation during NH3-SCR. ACS Catalysis 11 (21) , 13091–13101. 10.1021/acscatal.1c03174

Catlow, C. Richard A.

2021. Operando structural science of functional materials. IUCrJ 8 (5) , pp. 703-704. 10.1107/S2052252521008393

McMillan, Paul F., Wilding, Martin C., Catlow, C. Richard A.

and Bras, Wim 2021. Preface to the JPCM special issue on intense radiation sources in condensed matter and materials physics. Journal of Physics: Condensed Matter 33 (39) , 390401. 10.1088/1361-648X/ac1301

Nasrallah, Ali, Engel, Julien

and Willock, David J.

2021. Density functional theory study of the partial oxidation of methane to methanol on Au and Pd surfaces. Journal of Physical Chemistry C 125 (34) , 18770–18785. 10.1021/acs.jpcc.1c06206

Matam, Santhosh K., Catlow, C. Richard A.

, Silverwood, Ian P. and O'Malley, Alexander J. 2021. Methanol dynamics in H-ZSM-5 with Si/Al ratio of 25: a quasi-elastic neutron scattering (QENS) study. Topics in Catalysis 64 , pp. 699-706. 10.1007/s11244-021-01450-z

Zhang, Rui, Chutia, Arunabhiram, Sokol, Alexey A., Chadwick, David and Catlow, C. Richard A.

2021. A computational investigation of the adsorption of small copper clusters on the CeO2(110) surface. Physical Chemistry Chemical Physics 35 (23) , pp. 19329-19342. 10.1039/D1CP02973H

Greer, Adam J., Taylor, S. F. Rebecca, Daly, Helen, Quesne, Matthew G., de Leeuw, Nora H.

, Jacquemin, Johan and Hardacre, Christopher 2021. Combined experimental and theoretical study of the competitive absorption of CO2 and NO2 by a superbase ionic liquid. ACS Sustainable Chemistry and Engineering 9 (22) , 7578–7586. 10.1021/acssuschemeng.1c01451

Sainna, Mala, Nanavati, Sachin

, Black, Constance, Smith, Louise, Mugford, Karl, Jenkins, Harry, Douthwaite, Mark, Dummer, Nicholas

and Willock, David

2021. A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol. Faraday Discussions 229 , pp. 108-130. 10.1039/D0FD00005A

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D., Bion, Nicolas, Catlow, C. Richard A.

and Hargreaves, Justin S. J. 2021. Combination of theoretical and in situ experimental investigations of the role of lithium dopant in manganese nitride: a two-stage reagent for ammonia synthesis. Faraday Discussions 229 , pp. 281-296. 10.1039/C9FD00131J

Smith, Louise R., Sainna, Mala A., Douthwaite, Mark, Davies, Thomas E., Dummer, Nicholas F.

, Willock, David J.

, Knight, David W., Catlow, C. Richard A.

, Taylor, Stuart H.

2021. Gas phase clycerol valorization over ceria nanostructures with well-defined morphologies. ACS Catalysis 11 , pp. 4893-4907. 10.1021/acscatal.0c05606

Decarolis, Donato, Clark, Adam H., Pellegrinelli, Tommaso, Nachtegaal, Maarten, Lynch, Evan W., Catlow, C. Richard A.

, Gibson, Emma K., Goguet, Alexandre and Wells, Peter P. 2021. Spatial profiling of a Pd/Al2O3 catalyst during selective ammonia oxidation. ACS Catalysis 11 , 2141–2149. 10.1021/acscatal.0c05356

Sarma, Plaban Jyoti, Dowerah, Dikshita, Gour, Nand Kishor, Logsdail, Andrew J.

and Deka, Ramesh 2021. Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 cluster. Physical Chemistry Chemical Physics 23 (1) , pp. 204-210. 10.1039/D0CP04472E

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J., Laassiri, Said and Catlow, C. Richard A.

2021. A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory. Royal Society Open Science 8 (11) , 210952. 10.1098/rsos.210952

Phaahla, Tshegofatso M., Sokol, Alexey A., Catlow, Charles R. A.

, Woodley, Scott M., Ngoepe, Phuti E. and Chauke, Hasani R. 2021. The thermal agitated phase transitions on the Ti32 nanocluster: a molecular dynamics simulation study. South African Journal of Chemistry 74 , 17–22. 10.17159/0379-4350/2021/v74a4

Woodley, Scott M., Day, Graeme M. and Catlow, R.

2020. Structure prediction of crystals, surfaces and nanoparticles. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378 (2186) , 20190600. 10.1098/rsta.2019.0600

Matam, Santhosh K., Moffat, Caitlin, Hellier, Pip, Bowker, Michael

, Silverwood, Ian P., Catlow, C. Richard A.

, Jackson, S. David, Craswell, James, Wells, Peter P., Parker, Stewart F. and Gibson, Emma K. 2020. Investigation of MoOx/Al2O3 under cyclic operation for oxidative and non-oxidative dehydrogenation of propane. Catalysts 10 (12) , 1370. 10.3390/catal10121370

Higham, Michael D., Mora-Fonz, David, Sokol, Alexey A., Woodley, Scott M. and Catlow, C. Richard A.

2020. Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (000[1]) surfaces†. Journal of Materials Chemistry A: materials for energy and sustainability 8 (43) , pp. 22840-22857. 10.1039/D0TA08351H

Nasir, Jamal Abdul, Rehman, Zia ur, Shah, Syed Niaz Ali, Khan, Azam, Butler, Ian S. and Catlow, C. Richard A.

2020. Recent developments and perspectives in CdS-based photocatalysts for water splitting. Journal of Materials Chemistry A 8 (40) , pp. 20752-20780. 10.1039/D0TA05834C

Venezia, B., Cao, E., Matam, S. K., Waldron, C., Cibin, G., Gibson, E. K., Golunski, S., Wells, P. P., Silverwood, I., Catlow, C. R. A.

, Sankar, G. and Gavriilidis, A. 2020. Silicon microfabricated reactor for operando XAS/DRIFTS studies of heterogeneous catalytic reactions. Catalysis Science and Technology 10 (23) , pp. 7842-7856. 10.1039/D0CY01608J

Catlow, C. Richard A.

2020. Computational modelling as a tool in structural science. IUCrJ 7 (5) , pp. 778-779. 10.1107/S2052252520011793

Kang, Liqun, Wang, Bolun, Thetford, Adam, Wu, Ke, Danaie, Mohsen, He, Qian, Gibson, Emma, Sun, Ling-Dong, Asakura, Hiroyuki, Catlow, Richard

and Wang, Feng Ryan 2020. Design, identification and evolution of surface ruthenium (II/III) single-site for CO activation. Angewandte Chemie International Edition 10.1002/anie.202008370

Catlow, C. Richard A.

, Wells, Peter and Gianolio, Diego 2020. Synchrotron radiation techniques in catalytic science. Physical Chemistry Chemical Physics 22 (34) , pp. 18745-18746. 10.1039/D0CP90186E

Mora-Fonz, David, Schön, J. Christian, Prehl, Janett, Woodley, Scott M., Catlow, C. Richard A.

, Shluger, Alexander L. and Sokol, Alexey A. 2020. Real and virtual polymorphism of titanium selenide with robust interatomic potentials. Journal of Materials Chemistry A 8 (28) , pp. 14054-14061. 10.1039/D0TA03667F

Catlow, C. Richard

, Davidson, Matthew, Hutchings, Graham J.

and Mulholland, Adrian 2020. Science to enable the circular economy. Philosophical Transactions of the Royal Society A: Mathematical Physical and Engineering Sciences 378 (2176) 10.1098/rsta.2020.0060

O'Malley, Alexander J., García Sakai, Victoria, Dimitratos, Nikolaos, Jones, Wilm, Catlow, C. Richard A.

and Parker, Stewart F. 2020. Octane isomer dynamics in H-ZSM-5 as a function of Si/Al ratio: a quasi-elastic neutron scattering study. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 378 (2176) , 20200063. 10.1098/rsta.2020.0063

Matam, Santhosh K., Nastase, Stefan A. F., Logsdail, Andrew J.

and Catlow, C. Richard. A

2020. Methanol loading dependent methoxylation in zeolite H-ZSM-5. Chemical Science 11 (26) , pp. 6805-6814. 10.1039/D0SC01924K

Higham, Michael, Quesne, Matthew G. and Catlow, C. Richard A.

2020. Mechanism of CO2 conversion to methanol over Cu(110) and Cu(100) surfaces. Dalton Transactions 49 (25) , 8478–8497. 10.1039/D0DT00754D

O'Malley, Alexander J., Logsdail, A. J.

, Sokol, A. A. and Catlow, C. R. A.

2020. Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts. Faraday Discussions 188 , pp. 235-255. 10.1039/C6FD00010J

Dervin, Daniel, O'Malley, A. J., Falkowska, Marta, Chansai, Sarayute, Silverwood, Ian P., Hardacre, Christopher and Catlow, C. R. A.

2020. Probing the dynamics and structure of confined benzene in MCM-41 based catalysts. Physical Chemistry Chemical Physics 22 (20) , pp. 11485-11489. 10.1039/D0CP01196G

Xie, Bingqiao, Wong, Roong Jien, Tan, Tze Hao, Higham, Michael, Gibson, Emma K., Decarolis, Donato, Callison, June, Aguey-Zinsou, Kondo-Francois, Bowker, Michael

, Scott, Jason and Amal, Rose 2020. Synergistic ultraviolet and visible light photo-activation enables intensified low-temperature methanol synthesis over copper/zinc oxide/alumina. Nature Communications 11 , 1615. 10.1038/s41467-020-15445-z

Delarmelina, Maicon

, Quesne, Matthew G. and Catlow, C. Richard A.

2020. Modelling the bulk properties of ambient pressure polymorphs of zirconia. Physical Chemistry Chemical Physics 22 (12) , pp. 6660-6676. 10.1039/D0CP00032A

Engel, Julien

, Schwartz, Elise, Catlow, Richard Charles Arthur

and Roldan, Alberto 2020. The influence of oxygen vacancy position and Ce3+ ion localisation on the properties of small gold clusters supported on CeO2-x(111). Journal of Materials Chemistry A: materials for energy and sustainability 8 (31) , pp. 15193-16026. 10.1039/D0TA01398F

Minova, Ivalina B., Matam, Santhosh K., Greenaway, Alex, Catlow, C. Richard A.

, Frogley, Mark D., Cinque, Gianfelice, Wright, Paul A. and Howe, Russell F. 2020. Effects of crystal size on methanol to hydrocarbon conversion over single crystals of ZSM-5 studied by synchrotron infrared microspectroscopy. Physical Chemistry Chemical Physics 22 (34) , pp. 18849-18859. 10.1039/D0CP00704H

Greenaway, Alex G., Marberger, Adrian, Thetford, Adam, Lezcano-González, Inés, Agote-Arán, Miren, Nachtegaal, Maarten, Ferri, Davide, Kröcher, Oliver, Catlow, C. Richard A.

and Beale, Andrew M. 2020. Detection of key transient Cu intermediates in SSZ-13 during NH3-SCR deNOx by modulation excitation IR spectroscopy. Chemical Science 11 (2) , pp. 447-455. 10.1039/C9SC04905C

Campisi, Sebastiano, Beevers, Cameron, Nasrallah, Ali, Catlow, C. Richard A.

, Chan-Thaw, Carine e., Manzoli, Maela, Dimitratos, Nikolaos, Willock, David J.

, Roldan, Alberto and Villa, Alberto 2020. DFT-assisted spectroscopic studies on the coordination of small ligands to palladium: from isolated ions to nanoparticles. Journal of Physical Chemistry C 124 (8) , pp. 4781-4790. 10.1021/acs.jpcc.9b09791

Chutia, Arunabhiram, Thetford, Adam, Stamatakis, Michail and Catlow, C. Richard A.

2020. A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface. Physical Chemistry Chemical Physics 22 (6) , pp. 3620-3632. 10.1039/C9CP05476F

Hardacre, Christopher, Beale, Andrew M., Gibson, Emma K., Goodall, Josephine B. M., Goguet, Alex, Kondrat, Simon A., Malta, Grazia, Stere, Cristina, Wells, Peter P., Hutchings, Graham J.

2020. Synchrotron radiation and catalytic science. Synchrotron Radiation News 33 (1) , pp. 10-14. 10.1080/08940886.2020.1701368

Nastase, Stefan A. F., Cnudde, Pieter, Vanduyfhuys, Louis, De Wispelaere, Kristof, Van Speybroeck, Veronique, Catlow, C. Richard A.

and Logsdail, Andrew J.

2020. Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations. ACS Catalysis 10 , pp. 8904-8915. 10.1021/acscatal.0c01454

Zeinalipour-Yazdi, Constantinos D. and Catlow, C. Richard A.

2019. An experimental and computational IR and hybrid DFT-D3 study of the conformations of l-lactic and acrylic acid: new insight into the dehydration mechanism of lactic acid to acrylic acid. Physical Chemistry Chemical Physics 21 (40) , pp. 22331-22346. 10.1039/C9CP02968K

Zachariou, Andrea, Hawkins, Alexander, Lennon, David, Parker, Stewart F., Suwardiyanto, -, Matam, Santhosh K., Catlow, C. Richard A.

, Collier, Paul, Hameed, Ali, McGregor, James and Howe, Russell F. 2019. Investigation of ZSM-5 catalysts for dimethylether conversion using inelastic neutron scattering. Applied Catalysis A: General 569 , pp. 1-7. 10.1016/j.apcata.2018.10.010

Jones, Wilm, Wells, Peter P., Gibson, Emma K., Chutia, Arunabhiram, Silverwood, Ian P., Catlow, C. Richard A.

and Bowker, Michael

2019. Carbidisation of Pd nanoparticles by ethene decomposition, with methane production. ChemCatChem 11 (17) , pp. 4334-4339. 10.1002/cctc.201900795

Yong, Yongliang, Zhou, Qingxiao, Su, Xiangying, Kuang, Yanmin, Catlow, C. Richard A.

and Li, Xiaohong 2019. Hydrogenated Si12Au20 cluster as a molecular sensor with high performance for NH3 and NO detection: A first-principle study. Journal of Molecular Liquids 289 , 111153. 10.1016/j.molliq.2019.111153

Abdullah, Norli, Bahruji, Hasliza, Rogers, Scott M., Wells, Peter P., Catlow, C. Richard A.

and Bowker, Michael

2019. Pd local structure and size correlations to the activity of Pd/TiO2 for photocatalytic reforming of methanol. Physical Chemistry Chemical Physics 21 (29) , pp. 16154-16160. 10.1039/C9CP00826H

Nyathi, Thulani M., Fischer, Nico, York, Andrew P. E., Morgan, David J.

, Hutchings, Graham J.

, Gibson, Emma K., Wells, Peter P., Catlow, C. Richard A.

and Claeys, Michael 2019. Impact of nanoparticle-support interactions in Co3O4/Al2O3 catalysts for the preferential oxidation of carbon monoxide. ACS Catalysis 9 (8) , pp. 7166-7178. 10.1021/acscatal.9b00685

Buckeridge, J., Veal, T.D., Catlow, C. R. A.

and Scanlon, D. O. 2019. Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb. Physical Review B 100 (3) 10.1103/PhysRevB.100.035207

Catlow, C. Richard A.

2019. Computational and materials structural science. IUCrJ 6 (4) , pp. 501-502. 10.1107/S2052252519009114

Minova, Ivalina B., Matam, Santhosh K., Greenaway, Alex, Catlow, C. Richard A.

, Frogley, Mark D., Cinque, Gianfelice, Wright, Paul A. and Howe, Russell F. 2019. Elementary steps in the formation of hydrocarbons from surface methoxy groups in HZSM-5 seen by synchrotron infrared microspectroscopy. ACS Catalysis 9 (7) , pp. 6564-6570. 10.1021/acscatal.9b01820

Dann, Ellie K., Gibson, Emma K., Catlow, C. Richard A.

, Celorrio, Veronica, Collier, Paul, Eralp, Tugce, Amboage, Monica, Hardacre, Christopher, Stere, Cristina, Kroner, Anna, Raj, Agnes, Rogers, Scott, Goguet, Alexandre and Wells, Peter P. 2019. Combined spatially resolved operando spectroscopy: new insights into kinetic oscillations of CO oxidation on Pd/γ-Al2O3. Journal of Catalysis 373 , pp. 201-208. 10.1016/j.jcat.2019.03.037

Tierney, George F., Decarolis, Donato, Abdullah, Norli, Rogers, Scott M., Hayama, Shusaku, Briceno de Gutierrez, Martha, Villa, Alberto, Catlow, C. Richard A.

, Collier, Paul, Dimitratos, Nikolaos and Wells, Peter P. 2019. Extracting structural information of Au colloids at ultra-dilute concentrations: identification of growth during nanoparticle immobilization. Nanoscale Advances 1 (7) , pp. 2546-2552. 10.1039/C9NA00159J

Hasnain, S. Samar and Catlow, C. Richard A.

2019. Synchrotron science in the UK: NINA, the SRS and Diamond. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 377 (2147) , 20190147. 10.1098/rsta.2019.0147

Quesne, Matthew G., Silveri, Fabrizio, De Leeuw, Nora H.

2019. Advances in sustainable catalysis: a computational perspective. Frontiers in Chemistry 7 , 182. 10.3389/fchem.2019.00182

Silveri, Fabrizio, Quesne, Matthew G., Roldan Martinez, Alberto

, De Leeuw, Nora H.

2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21 (10) , pp. 5335-5343. 10.1039/C8CP05975F

Dann, Ellie K., Gibson, Emma K., Blackmore, Rachel H., Catlow, C. Richard A.

, Collier, Paul, Chutia, Arunabhiram, Erden, Tugce Eralp, Hardacre, Christopher, Kroner, Anna, Nachtegaal, Maarten, Raj, Agnes, Rogers, Scott M., Taylor, S. F. Rebecca, Thompson, Paul, Tierney, George F., Zeinalipour-Yazdi, Constantinos D., Goguet, Alexandre and Wells, Peter P. 2019. Structural selectivity of supported Pd nanoparticles for catalytic NH3 oxidation resolved using combined operando spectroscopy. Nature Catalysis 2 , pp. 157-163. 10.1038/s41929-018-0213-3

Nastase, Stefan Adrian, O'Malley, A. J., Catlow, Charles . R. A.

and Logsdail, Andrew J.

2019. Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5. Physical Chemistry Chemical Physics 21 (5) , pp. 2639-2650. 10.1039/C8CP06736H

Wolf, Moritz, Gibson, Emma K., Olivier, Ezra J., Neethling, Jan H., Catlow, C. Richard A.

, Fischer, Nico and Claeys, Michael 2019. In-depth characterisation of metal-support compounds in spent Co/SiO2 Fischer-Tropsch model catalysts. Catalysis Today , -. 10.1016/j.cattod.2019.01.065

Greer, Adam J., Taylor, S. F. Rebecca, Daly, Helen, Quesne, Matthew, Catlow, Charles Richard A.

, Jacquemin, Johan and Hardacre, Christopher 2019. Investigating the effect of NO on the capture of CO2 using superbase ionic liquids for flue gas applications. ACS Sustainable Chemistry and Engineering 7 (3) , pp. 3567-3574. 10.1021/acssuschemeng.8b05870

Quesne, Matthew G., Roldan Martinez, Alberto

, de Leeuw, Nora H.

2019. Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study. Physical Chemistry Chemical Physics 21 (20) , p. 10750. 10.1039/C9CP00924H

Callison, J., Subramanian, N.D., Rogers, S.M., Chutia, A., Gianolio, D., Catlow, C.R.A.

, Wells, P.P. and Dimitratos, N.

2018. Directed aqueous-phase reforming of glycerol through tailored platinum nanoparticles. Applied Catalysis B: Environmental 238 , pp. 618-628. 10.1016/j.apcatb.2018.07.008

Lu, You, Farrow, Matthew R., Fayon, Pierre, Logsdail, Andrew

, Sokol, Alexey A., Catlow, C Richard A

, Sherwood, Paul and Keal, Thomas W 2018. Open-source, python-based redevelopment of the ChemShell multiscale QM/MM environment. Journal of Chemical Theory and Computation 15 (2) , pp. 1317-1328. 10.1021/acs.jctc.8b01036

Logsdail, Andrew J.

, Downing, Christopher A., Keal, Thomas W, Sherwood, Paul, Sokol, Alexey A. and Catlow, Charles Richard A.

2018. Hybrid-DFT modelling of lattice and surface vacancies in MnO. Journal of Physical Chemistry C 123 (13) , pp. 8133-8144. 10.1021/acs.jpcc.8b07846

Aniagyei, Albert, Dzade, Nelson Y.

, Tia, Richard, Adei, Evans, Catlow, C. R. A.

and de Leeuw, Nora H.

2018. Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells. Physical Chemistry Chemical Physics 20 (45) , p. 28685. 10.1039/C8CP02137F

Hou, Qing, Buckeridge, John, Lazauskas, Tomas, Mora-Fonz, David, Sokol, Alexey A., Woodley, Scott M. and Catlow, C. Richard A.

2018. Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies. Journal of Materials Chemistry. C 6 (45) , p. 12386. 10.1039/C8TC04760J

Walsh, Aron, Sokol, Alexey A., Buckeridge, John, Scanlon, David O. and Catlow, Charles Richard A.

2018. Oxidation states and ionicity. Nature Materials 17 , pp. 958-964. 10.1038/s41563-018-0165-7

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J., Laassiri, Said and Catlow, C. Richard A.

2018. The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides. Physical Chemistry Chemical Physics 20 (34) , pp. 21803-21808. 10.1039/C8CP04216K

Wang, Yiou, Silveri, Fabrizio, Bayazit, Mustafa K., Ruan, Qiushi, Li, Yaomin, Xie, Jijia, Catlow, C. Richard A.

and Tang, Junwang 2018. Bandgap engineering of organic semiconductors for highly efficient photocatalytic water splitting. Advanced Energy Materials 8 (24) , -. 10.1002/aenm.201801084

Hutchings, Graham J.

and Catlow, C. Richard

2018. Designing heterogeneous catalysts. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474 (2216) , 20180514. 10.1098/rspa.2018.0514

Arrigo, Rosa, Badmus, Kassim, Baletto, Francesca, Boeije, Maurits, Brinkert, Katharina, Bugaev, Aram, Bukhtiyarov, Valerii, Carosso, Michele, Catlow, C Richard

, Chutia, Arunabhiram, Davies, Philip

, de Leeuw, Nora

, Dononelli, Wilke, Freund, Hans-Joachim, Friend, Cynthia, Gates, Bruce, Genest, Alexander, Hargreaves, Justin, Hutchings, Graham

, Johnston, Roy, Lamberti, Carlo, Marbaix, Julien, Miranda, Caetano Rodrigues, Odarchenko, Yaroslav, Richards, Nia, Russell, Andrea, Selvam, Parasuraman, Sermon, Paul, Shah, Parag, Shevlin, Stephen, Shozi, Mzamo, Skylaris, Chris-Kriton, Soulantica, Katerina, Torrente-Murciano, Laura, Trunschke, Annette, van Santen, Rutger, Verga, Lucas Garcia, Whiston, Keith and Willock, David

2018. Theory as a driving force to understand reactions on nanoparticles: general discussion. Faraday Discussions 208 , pp. 147-185. 10.1039/C8FD90013B

Baletto, Francesca, Boeije, Maurits, Bordet, Alexis, Brinkert, Katharina, Catlow, C. Richard A.

, Davies, Josh, Dononelli, Wilke, Freund, Hans-Joachim, Friend, Cynthia, Gates, Bruce, Genest, Alexander, Guan, Shaoliang, Hardacre, Christopher, Hargreaves, Justin, Huang, Haoliang, Hutchings, Graham J.

, Johnston, Roy, Lai, Stanley, Lamberti, Carlo, Marbaix, Julien, Miranda, Caetano Rodrigues, Nome, Rene, Peron, Jennifer, Quinson, Jonathan, Richards, Nia, Roesch, Notker, Russell, Andrea, Said, Said, Selvam, Parasuraman, Sermon, Paul, Shozi, Mzamo, Skylaris, Chris-Kriton, Spolaore, Federico, Walkerdine, James, Whiston, Keith and Willock, David

2018. Application of new nanoparticle structures as catalysts: general discussion. Faraday Discussions 208 , pp. 575-593. 10.1039/C8FD90016G

Adishev, Aldiar, Arrigo, Rosa, Baletto, Francesca, Bordet, Alexis, Bukhtiyarov, Valerii, Carosso, Michele, Catlow, Richard

, Conway, Matthew, Davies, Josh, Davies, Philip

, De Masi, Déborah, Demirci, Cansunur, Edwards, Jennifer K.

, Friend, Cynthia, Gallarati, Simone, Hargreaves, Justin, Huang, Haoliang, Hutchings, Graham

, Lai, Stanley, Lamberti, Carlo, Macino, Margherita, Marchant, David, Murayama, Toru, Odarchenko, Yaroslav, Peron, Jennifer, Prati, Laura, Quinson, Jonathan, Richards, Nia, Rogers, Scott, Russell, Andrea, Selvam, Parasuraman, Shah, Parag, Shozi, Mzamo, Skylaris, Chris-Kriton, Soulantica, Katerina, Spolaore, Federico, Tooze, Bob, Torrente-Murciano, Laura, Trunschke, Annette, Venezia, Baldassarre, Walker, James and Whiston, Keith 2018. Control of catalytic nanoparticle synthesis: general discussion. Faraday Discussions 208 , pp. 471-495. 10.1039/C8FD90015A

Chutia, Arunabhiram, Willock, David J

2018. The electronic properties of Au clusters on CeO2(110) surface with and without O-defects. Faraday Discussions 208 , pp. 123-145. 10.1039/C8FD00002F

Hutchings, Graham J.

, Catlow, C.R.

and Turner, Nicholas 2018. Providing sustainable catalytic solutions for a rapidly changing world [RETRACTED]. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474 (2215) , 20180414. 10.1098/rspa.2018.0414

Matam, S. K., O'Malley, Alexander J., Catlow, Charles R. A.

, Suwardiyanto, Suwardiyanto, Collier, P., Hawkins, A. P., Zachariou, A., Lennon, D., Silverwood, I., Parker, S. F. and Howe, R. F. 2018. The effects of MTG catalysis on methanol mobility in ZSM-5. Catalysis Science and Technology 8 (13) , pp. 3304-3312. 10.1039/C8CY00422F

Lazauskas, Tomas, Sokol, Alexey A., Buckeridge, John, Catlow, C Richard A

, Escher, Susanne G. E. T., Farrow, Matthew R., Mora-Fonz, David, Blum, Volker W., Phaahla, Tshegofatso M., Chauke, Hasani R., Ngoepe, Phuti E. and Woodley, Scott M. 2018. Thermodynamically accessible titanium clusters TiN, N = 2–32. Physical Chemistry Chemical Physics 20 , pp. 13962-13973. 10.1039/C8CP00406D

Buckeridge, J., Catlow, Charles Richard A.

, Farrow, M. R., Logsdail, Andrew J.

, Scanlon, D. O., Keal, T. W., Sherwood, P., Woodley, S. M., Sokol, A. A. and Walsh, A. 2018. Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides. Physical Review Materials 2 (5) , -. 10.1103/PhysRevMaterials.2.054604

Takada, Akira, Glaser, Kathryn J., Bell, Robert G. and Catlow, C. Richard A.

2018. Molecular dynamics study of tridymite. IUCrJ 5 (3) , pp. 325-334. 10.1107/S2052252518004803

O'Malley, Alexander J., Sarwar, M., Armstrong, J., Catlow, Charles Richard A.

, Silverwood, I. P., York, A. P. E. and Hitchcock, I. 2018. Comparing ammonia diffusion in NH3-SCR zeolite catalysts: a quasielastic neutron scattering and molecular dynamics simulation study. Physical Chemistry Chemical Physics 20 (17) , pp. 11976-11986. 10.1039/C8CP01022F

Callison, June, Rogers, Scott, Subramanian, Nachal, Gianolio, Diegio, Catlow, Richard

, Wells, Peter and Dimitratos, Nikolaos

2018. Directed Glycerol reforming through tailored platinum nanoparticles. Presented at: 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, New Orleans, LA, USA, 18-22 March 2018. Abstracts of Papers of the American Chemical Society. , vol.255 American Chemical Society, p. 373.

Quesne, Matthew, Roldan Martinez, Alberto

, De Leeuw, Nora

and Catlow, C Richard A

2018. Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics 20 , pp. 6905-6916. 10.1039/C7CP06336A

Rogers, Scott M., Catlow, Charles Richard A.

, Gianolio, Diego, Wells, Peter P. and Dimitratos, Nikolaos

2018. Supported metal nanoparticles with tailored catalytic properties through sol immobilisation: applications for the hydrogenation of nitrophenols. Faraday Discussions 208 , pp. 443-454. 10.1039/C7FD00216E

Catlow, Charles Richard A.

and Logsdail, Andrew

2018. Computational investigation of CO adsorbed on Aux, Agx and (AuAg)x nanoclusters (x = 1-5, 147) and monometallic Au and Ag low-energy surfaces. European Physical Journal B 91 , 32. 10.1140/epjb/e2017-80280-7

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J. and Catlow, C. Richard A.

2018. Low-T Mechanisms of Ammonia Synthesis on Co3Mo3N. Journal of Physical Chemistry C 122 (11) , pp. 6078-6082. 10.1021/acs.jpcc.7b12364

Catlow, C. Richard

2018. The structural science of functional materials. IUCrJ 5 (1) , pp. 1-3. 10.1107/S2052252517018474

Gómez-Hortigüela, Luis, Corà, Furio and Catlow, C. Richard A.

2018. Modeling hydrocarbon oxidation mechanisms catalyzed by microporous materials. Catlow, C. Richard A., Van Speybroek, Veronique and Van Santen, Rutger, eds. Modelling and Simulation in the Science of Micro- and Meso-Porous Materials, Elsevier, pp. 265-295. (10.1016/B978-0-12-805057-6.00008-9)

Mazibuko, A F, Chauke, H R, Ngoepe, P E and Catlow, C R A

2018. Interatomic potential parameters for Li-Cl-Ti interaction. IOP Conference Series: Materials Science and Engineering 430 , 012016. 10.1088/1757-899X/430/1/012016

Catlow, C. Richard

2017. Peer reviewers need more nurturing. Nature 552 (7685) , p. 293. 10.1038/d41586-017-08289-z

Catlow, C. Richard A.

, van Santen, Rutger A. and Van Speybroeck, Veronique 2017. Preface. Catlow, C. Richard A., Van Speybroeck, Veronique and Van Santen, Rutger A., eds. Modelling and Simulation in the Science of Micro- and Meso-Porous Materials, Elsevier, xiii. (10.1016/B978-0-12-805057-6.00013-2)

O'Malley, Alexander, Parker, Stewart F. and Catlow, C. Richard A.

2017. Neutron spectroscopy as a tool in catalytic science. Chemical Communications 53 (90) , pp. 12164-12176. 10.1039/C7CC05982E

Logsdail, Andrew J.

, Downing, Christopher A., Catlow, C. Richard A.

and Sokol, Alexey A. 2017. Magnetic coupling constants for MnO as calculated using hybrid density functional theory. Chemical Physics Letters 690 , pp. 47-53. 10.1016/j.cplett.2017.10.027

Taylor, Felicity H., Buckeridge, John and Catlow, Charles Richard A.

2017. Screening divalent metals for A- and B-site dopants in LaFeO3. Chemistry of Materials 29 (19) , pp. 8147-8157. 10.1021/acs.chemmater.7b01993

Catlow, C. Richard

2017. Modelling and simulation in the science of micro- and meso-porous materials. Elsevier.

Dann, Ellie K., Gibson, Emma K., Catlow, Richard A.

, Collier, Paul, Eralp Erden, Tugce, Gianolio, Diego, Hardacre, Christopher, Kroner, Anna, Raj, Agnes, Goguet, Alexandre and Wells, Peter P. 2017. Combined in situ XAFS/DRIFTS studies of the evolution of nanoparticle structures from molecular precursors. Chemistry of Materials 29 (17) , pp. 7515-7523. 10.1021/acs.chemmater.7b02552

Chutia, Arunabhiram, Gibson, Emma K., Farrow, Matthew R., Wells, Peter P., Scanlon, David O., Dimitratos, Nikolaos

, Willock, David

and Catlow, Charles Richard A.

2017. The adsorption of Cu on the CeO2(110) surface. Physical Chemistry Chemical Physics 19 (40) , pp. 27191-27203. 10.1039/C7CP04144F

Kwawu, Caroline R., Tia, Richard, Adei, Evans, Dzade, Nelson Y.

, Catlow, Charles Richard A.

and De Leeuw, Nora

2017. CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study. Physical Chemistry Chemical Physics 19 (29) , pp. 19478-19486. 10.1039/C7CP03466K

Gibson, Emma K., Stere, Cristina E., Curran-McAteer, Bronagh, Jones, Wilm, Cibin, Giannantonio, Gianolio, Diego, Goguet, Alexandre, Wells, Peter P., Catlow, C. Richard A.

, Collier, Paul, Hinde, Peter and Hardacre, Christopher 2017. Probing the role of a non-thermal plasma (NTP) in the hybrid NTP catalytic oxidation of methane. Angewandte Chemie International Edition 56 (32) , pp. 9351-9355. 10.1002/anie.201703550

O'Malley, Alexander J. and Catlow, C. Richard A.

2017. Sorbate dynamics in zeolite catalysts. Fernandez-Alonso, F. and Price, D.L., eds. Neutron Scattering - Applications in Biology, Chemistry, and Materials Science, Vol. 49. Experimental Methods in the Physical Sciences, Elsevier, pp. 349-401. (10.1016/B978-0-12-805324-9.00006-6)

Mora-Fonz, David, Lazauskas, Tomas, Woodley, Scott M., Bromley, Stefan T., Catlow, Charles Richard A.

and Sokol, Alexey A. 2017. Development of interatomic potentials for supported nanoparticles: the Cu/ZnO case. Journal of Physical Chemistry C 121 (31) , pp. 16831-16844. 10.1021/acs.jpcc.7b04502

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D., Catlow, Charles Richard A.

and Hargreaves, Justin S. J. 2017. Nitrogen transfer properties in tantalum nitride based materials. Catalysis Today 286 , pp. 147-154. 10.1016/j.cattod.2016.06.035

Zeinalipour-Yazdi, Constantinos D. and Catlow, Charles Richard

2017. A computational study of the heterogeneous synthesis of hydrazine on Co3Mo3N. Catalysis Letters 147 (7) , pp. 1820-1826. 10.1007/s10562-017-2080-y

Zeinalipour-Yazdi, Constantinos D., Hargreaves, Justin S. J., Laassiri, Said and Catlow, Charles Richard

2017. DFT-D3 study of H2 and N2 chemisorption over cobalt promoted Ta3N5-(100), (010) and (001) surfaces. Physical Chemistry Chemical Physics 19 , pp. 11968-11974. 10.1039/C7CP00806F

Adedigba, Abdul-Lateef, Sankar, Gopinathan, Catlow, Charles Richard

, Du, Yonghua, Xi, Shibo and Borgna, Armando 2017. On the synthesis and performance of hierarchical nanoporous TS-1 catalysts. Microporous and Mesoporous Materials 244 , pp. 83-92. 10.1016/j.micromeso.2017.02.048

Mora-Fonz, David, Lazauskas, Tomas, Farrow, Matthew R., Catlow, C. Richard A.

, Woodley, Scott M. and Sokol, Alexey A. 2017. Why are Polar surfaces of ZnO stable? Chemistry of Materials 29 (12) , pp. 5306-5320. 10.1021/acs.chemmater.7b01487

Catlow, Charles Richard

2017. Developments in the structural science of materials. IUCrJ 4 (3) , pp. 199-201. 10.1107/S2052252517006145

Potter, Matthew E., O'Malley, Alexander J., Chapman, Stephanie, Kezina, Julija, Newland, Stephanie H., Silverwood, Ian P., Mukhopadhyay, Sanghamitra, Carravetta, Marina, Mezza, Thomas M., Parker, Stewart F., Catlow, C. Richard A

and Raja, Robert 2017. Understanding the role of molecular diffusion and catalytic selectivity in liquid-phase Beckmann rearrangement. ACS Catalysis 7 (4) , pp. 2926-2934. 10.1021/acscatal.6b03641

Farrow, Matthew R., Buckeridge, John, Lazauskas, Tomas, Mora-Fonz, David, Scanlon, David O., Catlow, C. Richard A.

, Woodley, Scott M. and Sokol, Alexey A. 2017. Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors. Physica Status Solidi a Applications and Materials Science 214 (4) , 1600440. 10.1002/pssa.201600440

Kwawu, Caroline R., Tia, Richard, Adei, Evans, Dzade, Nelson Y., Catlow, Charles Richard

and De Leeuw, Nora H.

2017. Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study. Applied Surface Science 400 , pp. 293-303. 10.1016/j.apsusc.2016.12.187

Malta, Grazia, Kondrat, Simon A., Freakley, Simon J., Davies, Catherine J., Lu, Li, Dawson, Simon, Thetford, Adam, Gibson, Emma K., Morgan, David J., Jones, Wilm, Wells, Peter P., Johnston, Peter, Catlow, C. Richard A.

, Kiely, Christopher J.