Browse by All Cardiff Authors

Liddy, Thomas J., Young, Benjamin J., Kohlrausch, Emerson C., Weilhard, Andreas, Aliev, Gazi N., Chen, Yifan, Schuster, Manfred E., Danaie, Mohsen, Keenan, Luke L., Decarolis, Donato, Gianolio, Diego, Wang, Siqi, Zhu, Mingming, Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560, Grant, David M., Theis, Wolfgang, Lee, Tien‐Lin, Duncan, David A., Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Khlobystov, Andrei N. and Alves Fernandes, Jesum 2025. Metal‐Mediated Nitrogen Doping of Carbon Supports Boosts Hydrogen Production from Ammonia. Angewandte Chemie International Edition , e22937. 10.1002/anie.202522937

Kulik, Tetiana ORCID: https://orcid.org/0000-0002-1740-0348, Nastasiienko, Nataliia, Palianytsia, Borys, Quayle, Max, Nastasiienko, Andriiy, Davies, Philip R. ORCID: https://orcid.org/0000-0003-4394-766X, Wass, Duncan F. ORCID: https://orcid.org/0000-0002-0356-7067 and Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2025. Catalytic pyrolysis of sinapic acid on nanoceria: surface complexes, valorization of products, experimental, and atomistic approaches. Chemistry-Sustainability-Energy-Materials , e202501249. 10.1002/cssc.202501249

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 13 (39) , pp. 16348-16363. 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

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