Browse by Current Cardiff authors

Valera Medina, Agustin and Roldan, Alberto 2020. Ammonia from steelworks. Sustainable Ammonia Production, Green Energy and Technology, Springer, pp. 69-80. (10.1007/978-3-030-35106-9_4) Item availability restricted.

Zivkovic, Aleksandar, Roldan Martinez, Alberto and de Leeuw, Nora H. 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, Francis, Samantha and Roldan Martinez, Alberto 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, Althahban, Sultan, Leah, Tom D., Shaw, Greg, Morgan, David, Kiely, Christopher J., Roldan Martinez, Alberto and Hutchings, Graham J. 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 and de Leeuw, Nora H. 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, De Leeuw, Nora H. and Catlow, C. Richard A. 2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21 (10) , pp. 5335-5343. 10.1039/C8CP05975F

Živkovic, Aleksandar, Roldan Martinez, Alberto and De Leeuw, Nora H. 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 and de Leeuw, Nora H. 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, Tian, Chenchen, Zheng, Yanping, Duan, Xinping, Chen, Kun, Ye, Linmin, Leoni, Stefano 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, de Leeuw, Nora H. and Catlow, C. Richard A. 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, Hammond, Ceri, He, Qian, Davies, Thomas, Villa, Alberto and Dimitratos, Nikolaos 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, Aparicio-Anglès, Xavier and De Leeuw, Nora H. 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, Posada-Pérez, Sergio, Terranova, Umberto, Roldan Martinez, Alberto, Illas, Francesc and De Leeuw, Nora 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 and De Leeuw, Nora H. 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 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, Roldan Martinez, Alberto, Bras, Wim, Sankar, Gopinathan, Hogarth, Graeme, Holt, Katherine B. and de Leeuw, Nora 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, Hammond, Ceri, Villa, Alberto and Dimitratos, Nikolaos 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, Hammond, Ceri, Villa, Alberto and Dimitratos, Nikolaos 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, 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

Santos-Carballal, David, Roldan Martinez, Alberto, Dzade, Nelson Y. and De Leeuw, Nora H. 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, Ngoepe, Phuti E. and De Leeuw, Nora 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 and De Leeuw, Nora 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, Bowker, Michael, Catlow, Richard, Shozi, Mzamo, Jewell, Linda, Claeys, Michael, Hayward, James, Coville, Neil, Fischer, Nico, Roldan Martinez, Alberto, 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, Wolf, Moritz and van Heerden, Tracey 2017. Catalysis for fuels: general discussion. Faraday Discussions 197 , pp. 165-205. 10.1039/C7FD90010D

Roldan Martinez, Alberto and De Leeuw, Nora 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 and De Leeuw, Nora 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., Roldan Martinez, Alberto and De Leeuw, Nora H. 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 and De Leeuw, Nora H. 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, Leoni, Stefano 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 and De Leeuw, Nora Henriette 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, 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, Roldan Martinez, Alberto and De Leeuw, Nora 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, Roldan Martinez, Alberto and De Leeuw, Nora 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 and De Leeuw, Nora H. 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 and De Leeuw, Nora 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

Cadi-Essadek, Abdelaziz, Roldan Martinez, Alberto and De Leeuw, Nora 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 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, Roldan Martinez, Alberto and de Leeuw, Nora 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 and de Leeuw, Nora H. 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 and de Leeuw, Nora 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, Roldan Martinez, Alberto and de Leeuw, Nora 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 Martinez, Alberto, 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 and de Leeuw, Nora H. 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

Roldan Martinez, Alberto and de Leeuw, Nora H. 2016. Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways. Faraday Discussions 188 , pp. 161-180. 10.1039/C5FD00186B

Aparicio-Angles, X., Roldan Martinez, Alberto and de Leeuw, Nora 2015. Gadolinium-vacancy clusters in the (111) surface of gadolinium-doped ceria: A density functional theory study. Chemistry of Materials 27 (23) , pp. 7910-7917. 10.1021/acs.chemmater.5b02861

Dzade, Nelson Y., Roldan Martinez, Alberto and de Leeuw, Nora H. 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 and de Leeuw, Nora H. 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 and de Leeuw, Nora H. 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 Martinez, Alberto, Hollingsworth, N., Roffey, A., Islam, H.-U., Goodall, J. B. M., Catlow, Charles Richard, Darr, J. A., Bras, W., Sankar, G., Holt, K. B., Hogarth, G. and de Leeuw, Nora 2015. Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications- Royal Society of Chemistry 51 (35) , pp. 7501-7504. 10.1039/C5CC02078F

Santos Carballal, David, Roldan Martinez, Alberto, Grau-Crespo, Ricardo and de Leeuw, Nora H. 2015. First-principles study of the inversion thermodynamics and electronic structure of FeM2X4 (thio)spinels (M = Cr, Mn, Co, Ni; X = O, S). Physical Review B 91 (19) , 195106-. 10.1103/PhysRevB.91.195106

Cadi-Essadek, A, Roldan Martinez, Alberto and de Leeuw, Nora H. 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 and de Leeuw, Nora H. 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, Bras, Wim, Wolthers, Mariette, Catlow, Charles, Sankar, Gopinathan, Hogarth, Graeme and de Leeuw, Nora H. 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, Ricart, Josep M., Rodriguez, Jose A., Illas, Francesc and de Leeuw, Nora H. 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

Dzade, Nelson Y., Roldan Martinez, Alberto and de Leeuw, Nora H. 2014. The surface chemistry of NOx on mackinawite (FeS) surfaces: A DFT-D2 study. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (29) , pp. 15444-15456. 10.1039/c4cp01138d

Santos Carballal, David, Roldan Martinez, Alberto, Grau-Crespo, Ricardo and de Leeuw, Nora H. 2014. A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe3O4. Physical Chemistry Chemical Physics 16 (39) , pp. 21082-21097. 10.1039/C4CP00529E

Tafreshi, Saeedeh S., Roldan Martinez, Alberto, Dzade, Nelson and de Leeuw, Nora H. 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 and de Leeuw, Nora H. 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, Roldan Martinez, Alberto and de Leeuw, Nora 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, Portalone, Gustavo and de Leeuw, Nora H. 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., Roldan Martinez, Alberto and De Leeuw, Nora H. 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, 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, 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, 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 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, 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, 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, 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, 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, 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, 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, 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, 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, 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