Martinez, Alberto Roldan - Cardiff University

个人简介

MSc in Experimental Chemistry (2007) at University of Barcelona (Spain) PhD (Cum laude) in Theoretical and Computational Chemistry (2010) at University Rovira i Virgili (Spain) including the Best Thesis Award in Computational Chemistry. Research Associate (2010-2012) at University College London Ramsay Memorial Trust Fellowship (2012-2014) at University College London Appointed Cardiff University Research Fellow 2015.

研究领域

Dr Roldan's research is aimed at understanding the dynamism of surface processes that underlie phenomena such as catalysis and corrosion. His group employs a range of computational tools to model physical and chemical properties of these systems regarding the experimental synthetic and working conditions. The use of micro-kinetic models allows them to approach specific conditions including the optimization of the catalyst structure and working conditions improving yields, selectivity of the catalyst as well as controlling sintering effects.

近期论文

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Hernandez-Tamargo, C. E., Roldan Martinez, A. and De Leeuw, N. 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) pdf Dzade, N. Y., Roldan Martinez, A. and De Leeuw, N. 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) pdf Fang, H.et al. 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) pdf Cadi-Essadek, A., Roldan Martinez, A. and De Leeuw, N. 2016. Density functional theory study of Ni clusters supported on the ZrO2 (111) surface. Fuel Cells 17(2), pp. 125-131. (10.1002/fuce.201600044) pdf Roldan Martinez, A. and De Leeuw, N. H. 2016. Selective hydrogenation of CO on Fe3S4{111}: a computational study. Faraday Discussions (10.1039/C6FD00224B) pdf Ontaneda, J.et al. 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) pdf Dzade, N. Y., Roldan Martinez, A. and De Leeuw, N. 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) pdf Dzade, N. Y., Roldan Martinez, A. and De Leeuw, N. 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) pdf