Publications
Catalytic Reactions for H2 Production on Multimetallic Surfaces: A Review
R. V. Afonso, J. D. Gouveia, J. R. B. Gomes
J. Phys. Energy, 3 (2021) 032016.
Water Splitting on Multifaceted SrTiO3 Nanocrystals: Computational Study
Maksim Sokolov, Yuri A. Mastrikov, Guntars Zvejnieks, Dmitry Bocharov, Eugene A. Kotomin and Veera Krasnenko
Catalysts 2021, 11(11), 1326;
https://doi.org/10.3390/catal11111326
Received: 12 October 2021 / Revised: 28 October 2021 / Accepted: 30 October 2021 / Published: 31 October 2021
(This article belongs to the Topic Electromaterials for Environment & Energy)
Hydrogen induced interface engineering in Fe2O3–TiO2 heterostructures for efficient charge separation for solar-driven water oxidation in photoelectrochemical cells
Aadesh P. Singh, Richard Baochang Wang, Camilla Tossi, Ilkka Tittonen, Björn Wickman, Anders Hellman
DOI: 10.1039/D0RA09655E
AgPd, AuPd, and AuPt nanoalloys with Ag- or Au-rich compositions: Modeling chemical ordering and optical properties
N. Danielis, L. Vega, G. Fronzoni, M. Stener, A. Bruix, K.M. Neyman
J.Phys. Chem. C 125 (2021)
Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach
L. Vega, H.A. Aleksandrov,* R. Farris, A. Bruix, F. Viñes, K.M. Neyman*
Mater. Adv. 2 (2021)
doi: 10.1039/D1MA00529D
Step Bunches, Nanowires and Other Vicinal “Creatures”—Ehrlich–Schwoebel Effect by Cellular Automata
Magdalena Załuska-Kotur, Hristina Popova, Vesselin Tonchev
Crystals 2021, 11(9), 1135
A Review of Recent Developments in Molecular Dynamics Simulations of the Photoelectrochemical Water Splitting Process
Nicolae Goga, Leonhard Mayrhofer, Ionut Tranca, Silvia Nedea, Koen Heijmans, Veerapandian Ponnuchamy and Andrei Vasilateanu
Catalysts 2021, 11(7), 807;
Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor−Liquid Equilibrium of CO2 and H2O.
Koen Heijmans, Ionut C. Tranca, David M. J. Smeulders, Thijs J. H. Vlugt, and Silvia V. Gaastra-Nedea*
J. Chem. Theory Comput. 2021, 17, 1, 322–329
CO oxidation activity of Pt/CeO2 catalysts below 0 °C: platinum loading effects
A.I. Boronin*, E.M. Slavinskaya, A. Figueroba, A.I. Stadnichenko, T.Yu. Kardash,
O.A. Stonkus, E.A. Fedorova, V.V. Muravev, V.A. Svetlichnyi, A. Bruix, K.M. Neyman*
Appl. Catal. B: Environ. 286 (2021) 119931
Toward Ambitious Multiscale Modeling of Nanocrystal Catalysts for Water Splitting
Michele Pavone and Maytal Caspary Toroker
ACS Energy Lett. 2020, 5, 6, 2042–2044
https://pubs.acs.org/doi/10.1021/acsenergylett.0c01086?ref=pdf&