Items where authors include "Roldan, A"

Article

Cadi-Essadek, A, Roldan, A, Santos-Carballal, D orcid.org/0000-0002-3199-9588 et al. (3 more authors) (2021) DFT plus U Study of the Electronic, Magnetic and Mechanical Properties of Co, CoO, and Co3O4. The South African Journal of Chemistry, 74. pp. 8-16. ISSN 0379-4350

Santos-Carballal, D orcid.org/0000-0002-3199-9588, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2020) CO2 reduction to acetic acid on the greigite Fe3S4{111} surface. Faraday Discussions. ISSN 1359-6640

Quesne, MG, Roldan, A, de Leeuw, NH orcid.org/0000-0002-8271-0545 et al. (1 more author) (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). pp. 10750-10760. ISSN 1463-9076

Hernandez-Tamargo, C, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2019) Tautomerization of Phenol at the External Lewis Acid Sites of Scandium-, Iron- and Gallium-Substituted Zeolite MFI. The Journal of Physical Chemistry C, 123 (13). pp. 7604-7614. ISSN 1932-7447

Silveri, F, Quesne, MG, Roldan, A et al. (2 more authors) (2019) Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics, 21 (10). pp. 5335-5343. ISSN 1463-9076

Roldan, A and de Leeuw, NH 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, 21 (5). pp. 2426-2433. ISSN 1463-9076

Zakaria, SNA, Hollingsworth, N, Islam, HU et al. (8 more authors) (2018) Insight into the Nature of Iron Sulfide Surfaces During the Electrochemical Hydrogen Evolution and CO2 Reduction Reactions. ACS Applied Materials & Interfaces, 10 (38). pp. 32078-32085. ISSN 1944-8244

Cadi-Essadek, A, Roldan, A, Aparicio-Anglès, X et al. (1 more author) (2018) CO2 and H2 Adsorption and Reaction at Nin/YSZ(111) Interfaces: A Density Functional Theory Study. The Journal of Physical Chemistry C, 122 (34). pp. 19463-19472. ISSN 1932-7447

Posada-Pérez, S, Santos-Carballal, D, Terranova, U et al. (3 more authors) (2018) CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study. Physical Chemistry Chemical Physics, 20 (31). pp. 20439-20446. ISSN 1463-9076

Cadi-Essadek, A, Roldan, A and de Leeuw, NH 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. ISSN 1359-6640

Quesne, MG, Roldan, A, de Leeuw, NH orcid.org/0000-0002-8271-0545 et al. (1 more author) (2018) Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics, 20 (10). pp. 6905-6916. ISSN 1463-9076

Santos-Carballal, D orcid.org/0000-0002-3199-9588, Roldan, A, Dzade, NY et al. (1 more author) (2018) Reactivity of CO₂on 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. ISSN 1364-503X

Hernandez-Tamargo, CE, Roldan, A, Ngoepe, PE et al. (1 more author) (2017) Periodic modeling of zeolite Ti-LTA. The Journal of Chemical Physics, 147 (7). 074701. ISSN 0021-9606

Roldan, A and de Leeuw, NH 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 (19). pp. 12045-12055. ISSN 1463-9076

Hernandez-Tamargo, CE, Roldan, A and de Leeuw, NH 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. ISSN 2468-8231

Cadi-Essadek, A, Roldan, A and de Leeuw, NH 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. ISSN 1615-6846

Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) Selective hydrogenation of CO on Fe3S4{111}: a computational study. Faraday Discussions, 197. pp. 325-336. ISSN 1359-6640

Dzade, NY, Roldan, A and de Leeuw, NH 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. ISSN 0013-936X

Cadi-Essadek, A, Roldan, A and de Leeuw, NH 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. ISSN 0039-6028

Hernandez-Tamargo, CE, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) DFT Modeling of the Adsorption of Trimethylphosphine Oxide at the Internal and External Surfaces of Zeolite MFI. The Journal of Physical Chemistry C, 120 (34). pp. 19097-19106. ISSN 1932-7447

Mishra, AK, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces. The Journal of Chemical Physics, 145 (4). 044709. 044709-. ISSN 0021-9606

Dzade, NY, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS). The Journal of Chemical Physics, 144 (17). 174704. ISSN 0021-9606

Hernandez-Tamargo, CE, Roldan, A and de Leeuw, NH 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. ISSN 0022-4596

Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) Catalytic water dissociation by greigite Fe3S4 surfaces: density functional theory study. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 472 (2188). 20160080. ISSN 1364-5021

Santos-Carballal, D orcid.org/0000-0002-3199-9588, Roldan, A and de Leeuw, NH 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. ISSN 1932-7447

Roldan, A, Hollingsworth, N, Roffey, A et al. (9 more authors) (2015) Bio-inspired CO₂ conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications, 51 (35). pp. 7501-7504. ISSN 1359-7345