Browse by Current Cardiff authors

Bellomi, Silvio, Cano-Blanco, Daniel C., Han, Yaning, Delgado, Juan J., Chen, Xiaowei, Lomachenko, Kirill A., Barlocco, Ilaria, Ferri, Davide, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Villa, Alberto 2025. Understanding the interfacial changes of PtCo3O4 catalysts during the dehydrogenation of ammonia borane. Applied Surface Science 711 , 164116. 10.1016/j.apsusc.2025.164116

Squarzoni, Claire, Kania, Nicolas, Dearg, Malcolm, Quayle, Max, Hu, Hang, Slater, Thomas J.A. ORCID: https://orcid.org/0000-0003-0372-1551, Folli, Andrea ORCID: https://orcid.org/0000-0001-8913-6606, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Pera Titus, Marc and Ponchel, Anne 2025. Nanoceria as an efficient and cost-effective metal-free catalyst for the oxidation of alcohols. ACS Sustainable Chemistry and Engineering 10.1021/acssuschemeng.5c05061

Han, Xu, Zhang, Ting, Biset‐Peiró, Martí, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Ceccato, Marcel, Lock, Nina, Pedersen, Steen Uttrup, Morante, Joan Ramon, Arbiol, Jordi and Daasbjerg, Kim 2025. Mesopore-augmented electrochemical CO2 reduction on nitrogen-doped carbon. Small 21 (10) , 2406883. 10.1002/smll.202406883 Item availability restricted.

Boucher, Alexandre, Beevers, Cameron, Gauthier, Bertrand ORCID: https://orcid.org/0000-0001-5469-814X and Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2025. Machine learning force field for optimization of isolated and supported transition metal particles. Journal of Chemical Theory and Computation 21 (5) , pp. 2626-2637. 10.1021/acs.jctc.4c01606

Boruah, Tribani, Ishizeki, Ren, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Melen, Rebecca L. ORCID: https://orcid.org/0000-0003-3142-2831 and Wirth, Thomas ORCID: https://orcid.org/0000-0002-8990-0667 2024. Flow electrosynthesis of phosphinamides and phosphoramidates through P–N coupling †. Green Chemistry 26 (23) , pp. 11722-11727. 10.1039/d4gc04450a

Islam, Mazharul M., Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2024. Insights into catalytic oxidative reaction mechanisms of pentane on the Ru(0001) surface. Journal of Physical Chemistry C 10.1021/acs.jpcc.4c05735

Bellomi, Silvio, Cano-Blanco, Daniel C., Barlocco, Ilaria, Delgado, Juan J., Chen, Xiaowei, Prati, Laura, Ferri, Davide, Dimitratos, Nikolaos, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Villa, Alberto 2024. Probing the metal/oxide interface of IrCoCeOx in N2H4·H2O decomposition: an experimental and computational study. ACS Applied Materials & Interfaces 16 (40) , 54897–54906. 10.1021/acsami.4c12306

Islam, Mazharul M., Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2024. Mechanistic pathways for the dehydrogenation of alkanes on Pt(111) and Ru(0001) surfaces. ChemCatChem 16 (11) , e202301386. 10.1002/cctc.202301386

Parker, Luke A., Richards, Nia, Bailey, Liam, Carter, James H., Nowicka, Ewa ORCID: https://orcid.org/0000-0001-7449-2720, Pattisson, Samuel, Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304, He, Qian ORCID: https://orcid.org/0000-0003-4891-3581, Lu, Li, Kiely, Christopher J., Golunski, Stanislaw E. ORCID: https://orcid.org/0000-0001-7980-8624, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2024. Investigating periodic table interpolation for the rational design of nanoalloy catalysts for green hydrogen production from ammonia decomposition. Catalysis Letters 154 , pp. 1958-1969. 10.1007/s10562-023-04446-4

Galdeano-Ruano, Carmen, Gutiérrez-Tarriño, Silvia, Lopes, Christian W., Mazarío, Jaime, Chinchilla, Lidia E., Agostini, Giovanni, Calvino, Jose J., Holgado, Juan P., Rodríguez-Castellón, Enrique, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Oña-Burgos, Pascual 2024. Developing and understanding Leaching-Resistant cobalt nanoparticles via N/P incorporation for liquid phase hydroformylation. Journal of Catalysis 431 , 115374. 10.1016/j.jcat.2024.115374

Lu, Xiuyuan and Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2024. Ammonia cracking on single-atom catalysts: A mechanistic and microkinetic study. Applied Catalysis A: General 673 , 119589. 10.1016/j.apcata.2024.119589

Campisi, Sebastioano, Bellomi, Silvio, Chinchilla, Lidia E., Stucchi, Marta, Prati, Laura, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Ferri, Davide and Villa, Alberto 2024. Effects of alloying palladium with gold in furfural hydrogenation:An in situ ATR-IR spectroscopy and density functional theory study. Catalysis Communications 187 , 106894. 10.1016/j.catcom.2024.106894

Galdeano-Ruano, Carmen, Márquez, Inmaculada, Lopes, Christian Wittee, Calvente, Juan José, Agostini, Giovanni, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Olloqui-Sariego, José Luis and Oña-Burgos, Pascual 2024. Ultra-low metal loading rhodium phosphide electrode for efficient alkaline hydrogen evolution reaction. International Journal of Hydrogen Energy 51 (Part A) , pp. 1200-1216. 10.1016/j.ijhydene.2023.07.206

Zhang, Peipei, Sun, Hanlei, Lu, Xiuyuan, Oh, Rena, Zhang, Nuowei, Akdim, Ouardia, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Huang, Xiaoyang and Chen, Binghui 2024. Tandem reactions on phase separated MnO2 and C to enhance formaldehyde conversion to hydrogen. International Journal of Hydrogen Energy 51 (Part C) , pp. 982-992. 10.1016/j.ijhydene.2023.10.281

Morteo‐Flores, Fabian, Quayle, Max, Salom-Catala, Antoni, Pera Titus, Marc and Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2023. First‐principles microkinetic study of the catalytic hydrodeoxygenation of guaiacol on transition metal surfaces. ChemCatChem 15 (24) , e202300671. 10.1002/cctc.202300671

Azizova, Liana R., Kulik, Tetiana V., Palianytsia, Borys B., Ilchenko, Mykola M., Telbiz, German M., Balu, Alina M., Tarnavskiy, Sergiy, Luque, Rafael, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Kartel, Mykola T. 2023. The role of surface complexes in ketenes formation from fatty acids via pyrolysis over silica: from platform molecules to waste biomass. Journal of the American Chemical Society 145 (49) , pp. 26592-26610. 10.1021/jacs.3c06966

Sokolnicki, Tomasz, Alharbi, Mashael M., van Ingen, Yara, Rahim, Shahnaz, Pramanik, Milan, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Walkowiak, Jędrzej and Melen, Rebecca L. ORCID: https://orcid.org/0000-0003-3142-2831 2023. Reactivity of a series of triaryl borates, B(OAr x) 3, in hydroboration catalysis. Dalton Transactions 52 (44) , pp. 16118-16122. 10.1039/d3dt03333c

Bellomi, Silvio, Barlocco, Ilaria, Tumiati, Simone, Fumagalli, Patrizia, Dimitratos, Nikolaos, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Villa, Alberto 2023. Effect of oxygen functionalities on the hydrous hydrazine decomposition over carbonaceous materials. Dalton Transactions 52 (43) , pp. 15871-15877. 10.1039/D3DT02310A

Tomer, Ajay, Islam, Mazharul M., Bahri, Mounib, Inns, Donald R., Manning, Troy D., Claridge, John B., Browning, Nigel D., Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, 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

Vázquez-Parga, David, Jurado, Anabel, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Viñes, Francesc 2023. A computational map of the probe CO molecule adsorption and dissociation on transition metal low Miller indices surfaces. Applied Surface Science 618 , 156581. 10.1016/j.apsusc.2023.156581

Alharbi, Mashael, van Ingen, Yara, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Kaehler, Tanja and Melen, Rebecca ORCID: https://orcid.org/0000-0003-3142-2831 2023. Synthesis and Lewis acidity of fluorinated triaryl borates. Dalton Transactions 52 (6) , pp. 1820-1825. 10.1039/D2DT04095F

Boucher, Alexandre, Jones, Glenn and Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2023. Toward a new definition of surface energy for late transition metals. Physical Chemistry Chemical Physics 25 (3) , pp. 1977-1986. 10.1039/D2CP04024G

Bellomi, Silvio, Barlocco, Ilaria, Chen, Xiaowei, Delgado, Juan J., Arrigo, Rosa, Dimitratos, Nikolaos, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Villa, Alberto 2023. Enhanced stability of sub-nanometric Iridium decorated graphitic carbon nitride for H2 production upon hydrous hydrazine decomposition. Physical Chemistry Chemical Physics 25 (2) , pp. 1081-1095. 10.1039/D2CP04387D

Beevers, Cameron, Francis, Samantha and Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2023. Symmetry analysis of irregular objects. Journal of Mathematical Chemistry 10.1007/s10910-022-01423-x

Wang, Lina, Carta, Mariolino ORCID: https://orcid.org/0000-0003-0718-6971, Malpass-Evans, Richard, McKeown, Neil B., Fletcher, Philip J., Estrela, Pedro, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Marken, Frank 2022. Artificial formate oxidase reactivity with nano-palladium embedded in intrinsically microporous polyamine (Pd@PIM-EA-TB) driving the H2O2 – 3,5,3′,5′-tetramethylbenzidine (TMB) colour reaction. Journal of Catalysis 416 , pp. 253-266. 10.1016/j.jcat.2022.11.015

Li, Simin, Lu, Xiuyuan, Zhao, Siqi, Ceccato, Marcel, Hu, Xin-Ming, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Liu, Min and Daasbjerg, Kim 2022. p-block indium single-atom catalyst with low-coordinated In–N motif for enhanced electrochemical CO2 reduction. ACS Catalysis 12 (12) , 7386–7395. 10.1021/acscatal.2c01805

Morteo Flores, Fabian and Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2022. Mechanisms and trends of guaiacol hydrodeoxygenation on transition metal catalysts. Frontiers in Catalysis 2 , 861364. 10.3389/fctls.2022.861364

Agrawal, Kushagra, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Kishore, Nanda and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2022. Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbide. Catalysis Today 384-6 , pp. 197-208. 10.1016/j.cattod.2021.04.011

Agrawal, Kushagra, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Kishore, Nanda and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2022. Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study. Catalysis Science & Technology 12 (3) , pp. 843-854. 10.1039/D1CY01273H

Barlocco, Ilaria, Bellomi, Silvio, Tumiati, Simone, Fumagalli, Patrizia, Dimitratos, Nikolaos, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Villa, Alberto 2022. Selective decomposition of hydrazine over metal free carbonaceous materials. Physical Chemistry Chemical Physics 24 (5) , pp. 3017-3029. 10.1039/D1CP05179B

Francis, Samantha, Boucher, Alexandre, Jones, Glenn and Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2022. Ostwald ripening microkinetic simulation of Au clusters on MgO(0 0 1). Applied Surface Science 572 , 151317. 10.1016/j.apsusc.2021.151317

Arrigo, Rosa, Blume, Raoul, Streibel, Verena, Genovese, Chiara, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Schuster, Manfred E., Ampelli, Claudio, Perathoner, Siglinda, Velasco Vélez, Juan J., Hävecker, Michael, Knop-Gericke, Axel, Schlögl, Robert and Centi, Gabriele 2022. Dynamics at polarized carbon dioxide-iron oxyhydroxide interfaces unveil the origin of multicarbon product formation. ACS Catalysis 12 , pp. 411-430. 10.1021/acscatal.1c04296

Barlocco, Ilaria, Bellomi, Silvio, Delgado, Juan J., Chen, Xiaowei, Prati, Laura, Dimitratos, Nikolaos, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Villa, Alberto 2021. Enhancing activity, selectivity and stability of palladium catalysts in formic acid decomposition: Effect of support functionalization. Catalysis Today 382 , pp. 61-70. 10.1016/j.cattod.2021.07.005

Li, Da, Zhang, Hao, Xiang, Hang, Rasul, Shahid, Fontmorin, Jean-Marie, Izadi, Paniz, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Taylor, Rebecca, Feng, Yujie, Banerji, Liam, Cowan, Alexander, Yu, Eileen Hao and Xuan, Jin 2021. How to go beyond C1 products with electrochemical reduction of CO2. Sustainable Energy & Fuels 5 (23) , 5893--5914. 10.1039/D1SE00861G

Li, Simin, Zhao, Siqi, Lu, Xiuyuan, Ceccato, Marcel, Hu, Xin-Ming, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Catalano, Jacopo, Catalano, Jacopo, Liu, Min, Skrydstrup, Troels and Daasbjerg, Kim 2021. Low-valence Znδ+ (0<2) single-atom material as highly efficient electrocatalyst for CO2 reduction. Angewandte Chemie International Edition 60 , 22826–22832. 10.1002/anie.202107550

Villa, Alberto, Barlocco, Ilaria, Capelli, Sofia, Lu, Xiuyuan, Bellomi, Silvio, Huang, Xiaohui, Wang, Di, Prati, Laura, Dimitratos, Nikolaos and Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2021. Disclosing the role of gold on palladium - gold alloyed supported catalysts in formic acid decomposition. ChemCatChem 13 (9) , pp. 4210-4222. 10.1002/cctc.202100886

Lu, Xiuyuan, Zhang, Jing, Chen, Wenkai and Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2021. Kinetic and mechanistic analysis of NH3 decomposition on Ru(0001), Ru(111) and Ir(111) surfaces. Nanoscale Advances 3 (6) , pp. 1624-1632. 10.1039/D1NA00015B

Guadix-Montero, Susana, Santos Hernandez, Alba, Lei, Nian, Morgan, David J. ORCID: https://orcid.org/0000-0002-6571-5731, He, Qian ORCID: https://orcid.org/0000-0003-4891-3581, Wang, Aiqin, Zhang, Tao, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Sankar, Meenakshisundaram ORCID: https://orcid.org/0000-0002-7105-0203 2021. Controlling the selectivity of supported Ru nanoparticles during glycerol hydrogenolysis: C−O vs C−C cleavage. ChemCatChem 13 (6) , pp. 1595-1606. 10.1002/cctc.202001881

Fang, Huihuang, Chen, Weikun, Wu, Lijie, Zhao, Pu, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Yuan, Youzhu 2021. Stable and antisintering tungsten carbides with controllable active phase for selective cleavage of aryl ether C-O bonds. ACS Applied Materials and Interfaces 13 (7) , pp. 8274-8284. 10.1021/acsami.0c19599

Morteo Flores, Fabian, Engel, Julien ORCID: https://orcid.org/0000-0002-1235-4784 and Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2020. Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378 (2176) , 20200056. 10.1098/rsta.2020.0056

Meenakshisundaram, Sankar ORCID: https://orcid.org/0000-0002-7105-0203, He, Qian ORCID: https://orcid.org/0000-0003-4891-3581, Engel, Rebecca V., Sainna, Mala A., Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Agarwal, Nishtha, Kiely, Christopher J. ORCID: https://orcid.org/0000-0001-5412-0970 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2020. Role of the support in gold-containing nanoparticles as heterogeneous catalysts. Chemical Reviews 120 (8) , pp. 3890-3938. 10.1021/acs.chemrev.9b00662

Valera Medina, Agustin ORCID: https://orcid.org/0000-0003-1580-7133 and Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2020. Ammonia from steelworks. Inamuddin, Boddula, Rajender and Asiri, Abdulah, eds. Sustainable Ammonia Production, Green Energy and Technology, Springer, pp. 69-80. (10.1007/978-3-030-35106-9_4)

Zivkovic, Aleksandar ORCID: https://orcid.org/0000-0003-1347-6203, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Tuning the electronic band gap of Cu2O via transition metal doping for improved photovoltaic applications. Physical Review Materials 3 (11) , 115202. 10.1103/PhysRevMaterials.3.115202

Engel, Julien ORCID: https://orcid.org/0000-0002-1235-4784, Francis, Samantha and Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2019. The influence of support materials on the structural and electronic properties of gold nanoparticles - a DFT study. Physical Chemistry Chemical Physics (35) , pp. 19011-19025. 10.1039/C9CP03066B

Nowicka, Ewa ORCID: https://orcid.org/0000-0001-7449-2720, Althahban, Sultan, Leah, Tom D., Shaw, Greg, Morgan, David ORCID: https://orcid.org/0000-0002-6571-5731, Kiely, Christopher J. ORCID: https://orcid.org/0000-0001-5412-0970, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2019. Benzyl alcohol oxidation with Pd-Zn/TiO2: computational and experimental studies. Science and Technology of Advanced Materials 20 (1) , pp. 367-378. 10.1080/14686996.2019.1598237

Hernandez Tamargo, Carlos, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Tautomerization of phenol at the external lewis acid sites of scandium-, iron- and gallium-substituted zeolite MFI. Journal of Physical Chemistry C 123 (13) , 7604. 10.1021/acs.jpcc.8b02455

Silveri, Fabrizio, Quesne, Matthew G., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21 (10) , pp. 5335-5343. 10.1039/C8CP05975F

Živkovic, Aleksandar ORCID: https://orcid.org/0000-0003-1347-6203, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Density functional theory study explaining the underperformance of copper oxides as photovoltaic absorbers. Physical Review B 99 (3) , 035154. 10.1103/PhysRevB.99.035154

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. A density functional theory study of the hydrogenation and reduction of the thio-spinel Fe3S4{111} surface. Physical Chemistry Chemical Physics 10.1039/C8CP06371K

Fang, Huihuang, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Tian, Chenchen, Zheng, Yanping, Duan, Xinping, Chen, Kun, Ye, Linmin, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Yuan, Youzhu 2019. Structural tuning and catalysis of tungsten carbides for the regioselective cleavage of C-O bonds. Journal of Catalysis 369 , pp. 283-295. 10.1016/j.jcat.2018.11.020

Quesne, Matthew G., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 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

Sanchez Trujillo, Felipe Juan, Alotaibi, Mohammad Hayal, Motta, Davide, Chan-Thaw, Carine Edith, Rakotomahevitra, Andrianelison, Tabanelli, Tommaso, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Hammond, Ceri ORCID: https://orcid.org/0000-0002-9168-7674, He, Qian ORCID: https://orcid.org/0000-0003-4891-3581, Davies, Thomas, Villa, Alberto and Dimitratos, Nikolaos ORCID: https://orcid.org/0000-0002-6620-4335 2018. Hydrogen production from formic acid decomposition in the liquid phase using Pd nanoparticles supported on CNFs with different surface properties. Sustainable Energy and Fuels 2 (12) , pp. 2705-2716. 10.1039/C8SE00338F

Essadek, Abdelaziz Cadi, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Aparicio-Anglès, Xavier and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2018. CO2 and H2 adsorption and reaction at Nin/YSZ(111) interfaces: a density functional theory study. Journal of Physical Chemistry C 122 (34) , pp. 19463-19472. 10.1021/acs.jpcc.8b03488

Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Posada-Pérez, Sergio, Terranova, Umberto, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Illas, Francesc and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2018. CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study. Physical Chemistry Chemical Physics 20 (31) , pp. 20439-20446. 10.1039/C8CP03430C

Cadi-Essadek, Abdelaziz, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2018. Stability and mobility of supported Nin (n = 1-10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study. Faraday Discussions 208 , pp. 87-104. 10.1039/C7FD00217C

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2018. Frontiers in first principles modelling of electrochemical simulations. Current Opinion in Electrochemistry 10 , pp. 1-6. 10.1016/j.coelec.2018.03.013

Zakaria, Siti N. A., Hollingsworth, Nathan, Islam, Husn, Roffey, Anna, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Bras, Wim, Sankar, Gopinathan, Hogarth, Graeme, Holt, Katherine B. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2018. Insight into nature of iron sulfide surfaces during the electrochemical hydrogen evolution and CO2 reduction reactions. ACS Applied Materials and Interfaces 10 (38) , pp. 32078-32085. 10.1021/acsami.8b08612

Sanchez Trujillo, Felipe Juan, Motta, Davide, Bocelli, Ludovica, Albonetti, Stefania, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Hammond, Ceri ORCID: https://orcid.org/0000-0002-9168-7674, Villa, Alberto and Dimitratos, Nikolaos ORCID: https://orcid.org/0000-0002-6620-4335 2018. Investigation of the catalytic performance of Pd/CNFs for hydrogen evolution from additive-free formic acid decomposition. C 4 (2) , -. 10.3390/c4020026

Sanchez Trujillo, Felipe Juan, Motta, Davide, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Hammond, Ceri ORCID: https://orcid.org/0000-0002-9168-7674, Villa, Alberto and Dimitratos, Nikolaos ORCID: https://orcid.org/0000-0002-6620-4335 2018. Hydrogen generation from additive-free formic acid decomposition under mild conditions by Pd/C: experimental and DFT studies. Topics in Catalysis 61 (3-4) , pp. 254-266. 10.1007/s11244-018-0894-5

Quesne, Matthew, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 and Catlow, C Richard A ORCID: https://orcid.org/0000-0002-1341-1541 2018. Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics 20 , pp. 6905-6916. 10.1039/C7CP06336A

Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2018. Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 376 (2110) , 20170065. 10.1098/rsta.2017.0065

Hernandez-Tamargo, Carlos E., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Ngoepe, Phuti E. and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2017. Periodic modeling of zeolite Ti-LTA. Journal of Chemical Physics 147 (7) , 074701. 10.1063/1.4998296

Hernandez-Tamargo, Carlos E, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2017. Density functional theory study of the zeolite-mediated tautomerization of phenol and catechol. Molecular Catalysis 433 , pp. 334-345. 10.1016/j.mcat.2016.12.020

Niemantsverdriet, Hans, van Helden, Pieter, Hensen, Emiel, Lennon, David, Holt, Katherine, Hutchings, Graham ORCID: https://orcid.org/0000-0001-8885-1560, Bowker, Michael ORCID: https://orcid.org/0000-0001-5075-1089, Catlow, Richard, Shozi, Mzamo, Jewell, Linda, Claeys, Michael, Hayward, James, Coville, Neil, Fischer, Nico, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Redekop, Evjeniy, Gambu, Thobani, Deeplal, Letisha, Mkhwanazi, Thabiso Perfect Oscar, Weststrate, Kees-Jan, Bahnemann, Detlef, Neurock, Matthew, Schulz, Hans, Ma, Ding, Kondrat, Simon, Collier, Paul, Gupta, Abhishek Kumar, Corma, Avelino, Akomeah, Paul, Iglesia, Enrique, van Steen, Eric, De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545, Wolf, Moritz and van Heerden, Tracey 2017. Catalysis for fuels: general discussion. Faraday Discussions 197 , pp. 165-205. 10.1039/C7FD90010D

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2017. A kinetic model of water adsorption, clustering and dissociation on the Fe3S4{001} surface. Physical Chemistry Chemical Physics 19 , pp. 12045-12055. 10.1039/C6CP07371A

Cadi-Essadek, A., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2017. Density functional theory study of Ni clusters supported on the ZrO2 (111) surface. Fuel Cells 17 (2) , pp. 125-131. 10.1002/fuce.201600044

Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2017. Structures and properties of As(OH)3 adsorption complexes on hydrated mackinawite (FeS) surfaces: A DFT-D2 study. Environmental Science & Technology 51 (6) , pp. 3461-3470. 10.1021/acs.est.7b00107

Tafreshi, Saeedeh S., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2017. Micro-kinetic simulations of the catalytic decomposition of hydrazine on the Cu(111) surface. Faraday Discussions 197 , pp. 41-57. 10.1039/C6FD00186F

Fang, Huihuang, Zheng, Jianwei, Luo, Xiaolin, Du, Junmou, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Yuan, Youzhu 2017. Product tunable behavior of carbon nanotubes-supported Ni?Fe catalysts for guaiacol hydrodeoxygenation. Applied Catalysis A: General 529 , pp. 20-31. 10.1016/j.apcata.2016.10.011

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora Henriette ORCID: https://orcid.org/0000-0002-8271-0545 2017. Selective hydrogenation of CO on Fe3S4{111}: a computational study. Faraday Discussions 197 , pp. 325-336. 10.1039/C6FD00224B

Ontaneda, Jorge, Nicklin, Richard E. J., Cornish, Alix, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Grau-Crespo, Ricardo and Held, Georg 2016. Adsorption of Methyl Acetoacetate at Ni{111}: Experiment and Theory. Journal of Physical Chemistry C 120 (48) , pp. 27490-27499. 10.1021/acs.jpcc.6b10023

Dzade, Nelson ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. DFT-D2 Study of the Adsorption and Dissociation of Water on Clean and Oxygen-Covered {001} and {011} Surfaces of Mackinawite (FeS). Journal of Physical Chemistry C 120 (38) , pp. 21441-21450. 10.1021/acs.jpcc.6b06122

Dzade, Nelson ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study. Physical Chemistry Chemical Physics 18 (47) , pp. 32007-32020. 10.1039/C6CP05913A

Hernandez-Tamargo, Carlos E., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2016. DFT modeling of the adsorption of trimethylphosphine oxide at the internal and external surfaces of zeolite MFI. Journal of Physical Chemistry C 120 (34) , pp. 19097-19106. 10.1021/acs.jpcc.6b03448

Mishra, Abhishek Kumar, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces. Journal of Chemical Physics 145 (4) , 044709. 10.1063/1.4958804

Roldan Martinez, A. ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, N. H. ORCID: https://orcid.org/0000-0002-8271-0545 2016. Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways. Faraday Discussions 188 , pp. 161-180. 10.1039/C5FD00186B

Cadi-Essadek, Abdelaziz, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. Density functional theory study of the interaction of H2O, CO2 and CO with the ZrO2 (111), Ni/ZrO2 (111), YSZ (111) and Ni/YSZ (111) surfaces. Surface Science 653 , pp. 153-162. 10.1016/j.susc.2016.06.008

Fischer, Nico, Manyar, Haresh G. and Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2016. Highlights from Faraday discussion: designing new heterogeneous catalysts, London, UK, April 2016. Chemical Communications 52 (54) , pp. 8335-8341. 10.1039/C6CC90273A

Dzade, Nelson ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS). Journal of Chemical Physics 144 (17) , 174704. 10.1063/1.4947588

Hernandez-Tamargo, Carlos E., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2016. A density functional theory study of the structure of pure-silica and aluminium-substituted MFI nanosheets. Journal of Solid State Chemistry 237 , pp. 192-203. 10.1016/j.jssc.2016.02.006

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. Catalytic water dissociation by greigite Fe3S4surfaces: density functional theory study. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 472 (2188) , 20160080. 10.1098/rspa.2016.0080

Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. Early oxidation processes on the Greigite Fe₃S₄(001) surface by water: A density functional theory study. The Journal of Physical Chemistry C 120 (16) , pp. 8616-8629. 10.1021/acs.jpcc.6b00216

Peveler, William J., Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Hollingsworth, Nathan, Porter, Michael J. and Parkin, Ivan P. 2016. Multichannel detection and differentiation of explosives with a quantum dot array. ACS Nano 10 (1) , pp. 1139-1146. 10.1021/acsnano.5b06433

Mishra, Abhishek Kumar, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2016. CuO surfaces and CO2 activation: a dispersion-corrected DFT plus U Study. Journal of Physical Chemistry C 120 (4) , pp. 2198-2214. 10.1021/acs.jpcc.5b10431

Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): a dispersion-corrected DFT study. Journal of Chemical Physics 143 (9) , 94703. 10.1063/1.4929470

Tafreshi, S.S., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. Density functional theory calculations of the hydrazine decomposition mechanism on the planar and stepped Cu(111) surfaces. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 17 (33) , pp. 21533-21546. 10.1039/c5cp03204k

Tafreshi, S.S., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. Hydrazine network on Cu(111) surface: A Density Functional Theory approach. Surface Science 637-8 , pp. 140-148. 10.1016/j.susc.2015.04.001

Roldan, A. ORCID: https://orcid.org/0000-0003-0353-9004, Hollingsworth, N., Roffey, A., Islam, H.-U., Goodall, J. B. M., Catlow, C. R. A. ORCID: https://orcid.org/0000-0002-1341-1541, Darr, J. A., Bras, W., Sankar, G., Holt, K. B., Hogarth, G. and de Leeuw, N. H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications 51 (35) , pp. 7501-7504. 10.1039/C5CC02078F

Cadi-Essadek, A, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. Ni deposition on yttria-stabilized ZrO2(111) surfaces: A density functional theory study. Journal of Physical Chemistry C 119 (2) , pp. 6581-6591. 10.1021/jp512594j

Tafreshi, Saeedeh S., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. Density functional theory study of the adsorption of hydrazine on the perfect and defective Copper (100), (110), and (111) surfaces. Journal of Physical Chemistry C 118 (45) , pp. 26103-26114. 10.1021/jp5078664

Hollingsworth, Nathan, Roffey, Anna, Islam, Husn-Ubayda, Mercy, Maxime, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Bras, Wim, Wolthers, Mariette, Catlow, Charles ORCID: https://orcid.org/0000-0002-1341-1541, Sankar, Gopinathan, Hogarth, Graeme and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. Active nature of primary amines during thermal decomposition of nickel dithiocarbamates to nickel sulfide nanoparticles. Chemistry of Materials 26 (21) , pp. 6281-6292. 10.1021/cm503174z

Asara, Gian Giacomo, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Ricart, Josep M., Rodriguez, Jose A., Illas, Francesc and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. New insights into the structure of the C-terminated beta-Mo2C (001) surface from first-principles calculations. Journal of Physical Chemistry C 118 (33) , pp. 19224-19231. 10.1021/jp505847g

Tafreshi, Saeedeh S., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Dzade, Nelson ORCID: https://orcid.org/0000-0001-7733-9473 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study. Surface Science 622 , pp. 1-8. 10.1016/j.susc.2013.11.013

Haider, Saima, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. Catalytic dissociation of water on the (001), (011), and (111) surfaces of violarite, FeNi2S4: A DFT-D2 Study. Journal of Physical Chemistry C 118 (4) , pp. 1958-1967. 10.1021/jp409522q

Dzade, Nelson ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2014. A density functional theory study of the adsorption of benzene on hematite (α-Fe2O3) surfaces. Minerals 4 (1) , pp. 89-115. 10.3390/min4010089

Irrera, Simona, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Portalone, Gustavo and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2013. The role of hydrogen bonding and proton transfer in the formation of uracil networks on the gold (100) surface: a density functional theory approach. Journal of Physical Chemistry C 117 (8) , pp. 3949-3957. 10.1021/jp3094353

Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2013. Adsorption of methylamine on mackinawite (FES) surfaces: A density functional theory study. The Journal of Chemical Physics 139 (12) , 124708. 10.1063/1.4822040

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Illas, Francesc, Tarakeshwar, Pilarisetty and Mujica, Vladimiro 2011. Stability and quenching of plasmon resonance absorption in magnetic gold nanoparticles. The Journal of Physical Chemistry Letters 2 (23) , pp. 2996-3001. 10.1021/jz201326k

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Ricart, Josep M. and Illas, Francesc 2011. Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation. Theoretical Chemistry Accounts 128 (4-6) , pp. 675-681. 10.1007/s00214-010-0806-7

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Manel Ricart, Josep, Illas, Francesc and Pacchioni, Gianfranco 2010. O-2 activation by Au-5 clusters stabilized on clean and electron-rich MgO stepped surfaces. Journal of Physical Chemistry C 114 (40) , pp. 16973-16978. 10.1021/jp1017357

de la Pena O'Shea, Victor Antonio, Moreira, Iberio de P. R., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and Illas, Francesc 2010. Electronic and magnetic structure of bulk cobalt: The alpha, beta, and epsilon-phases from density functional theory calculations. Journal of Chemical Physics 133 (2) , 024701. 10.1063/1.3458691

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Boronat, Merce, Corma, Avelino and Illas, Francesc 2010. Theoretical confirmation of the enhanced facility to increase oxygen vacancy concentration in TiO2 by iron doping. Journal of Physical Chemistry C 114 (14) , pp. 6511-6517. 10.1021/jp911851h

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Novell, Gerard, Ricart, Josep M. and Illas, Francesc 2010. Theoretical simulation of temperature programmed desorption of molecular oxygen on isolated Au nanoparticles from density functional calculations and microkinetics models. Journal of Physical Chemistry C 114 (11) , pp. 5101-5106. 10.1021/jp911283j

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Manel Ricart, Josep, Illas, Francesc and Pacchioni, Gianfranco 2010. O-2 adsorption and dissociation on neutral, positively and negatively charged Au-n (n=5-79) clusters. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 12 (36) , pp. 10723-10729. 10.1039/C004110F

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Torres, Daniel, Ricart, Josep M. and Illas, Francesc 2009. On the effectiveness of partial oxidation of propylene by gold: A density functional theory study. Journal of Molecular Catalysis A: Chemical 306 (1-2) , pp. 6-10. 10.1016/j.molcata.2009.02.013

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Manel Ricart, Josep and Illas, Francesc 2009. Influence of the exchange-correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles. Theoretical Chemistry Accounts 123 (1-2) , pp. 119-126. 10.1007/s00214-009-0540-1

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Gonzalez, Silvia, Ricart, Josep Manel and Illas, Francesc 2009. Critical size for O-2 dissociation by Au nanoparticles. ChemPhysChem 10 (2) , pp. 348-351. 10.1002/cphc.200800702

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Ricart, Josep M. and Illas, Francesc 2009. Growth and properties of Au nanowires. Molecular Simulation 35 (12-13) , pp. 1051-1056. 10.1080/08927020902902775

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Torres, Daniel, Ricart, Josep M. and Illas, Francesc 2008. The chemistry of chlorine on Ag(111) over the sub-monolayer range: A density functional theory investigation. Surface Science 602 (15) , pp. 2639-2642. 10.1016/j.susc.2008.06.014

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Vines, Francesc, Illas, Francesc, Ricart, Josep Manel and Neyman, Konstantin M. 2008. Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk. Theoretical Chemistry Accounts 120 (4-6) , pp. 565-573. 10.1007/s00214-008-0423-x