Publications
Water Splitting on Multifaceted SrTiO3 Nanocrystals: Calculations of Raman Vibrational Spectrum
Veera Krasnenko, Leonid L. Rusevich, Aleksander Platonenko, Yuri A. Mastrikov, Maksim Sokolov, Eugene A. Kotomin
Academic Editors: Stefano Caporali and Emanuele Galvanetto
Materials2022, 15(12), 4233
Toward Ambitious Multiscale Modeling of Nanocrystal Catalysts for Water Splitting
Michele Pavone, Maytal Caspary Toroker
ACS Energy Lett. 2020, 5, 6, 2042–2044
DOI : https://pubs.acs.org/doi/full/10.1021/acsenergylett.0c01086
Challenges of modeling nanostructured materials for photocatalytic water splitting
Bipasa Samanta, Ángel Morales-García, Francesc Illas, Nicolae Goga, Juan Antonio Anta, Sofia Calero, Anja Bieberle-Hütter , Florian Libisch, Ana B. Muñoz-García, Michele Pavone and Maytal Caspary Toroker
Chem. Soc. Rev., 2022, 51, 3794-3818
Simulations to Cover the Waterfront for Iron Oxide Catalysis
Concepts, models and methods in computational heterogeneous catalysis illustrated through CO2 conversion
Á. Morales-García, F. Viñes, J. R. B. Gomes, F. Illas
Wiley Interdiscip. Rev. Comput. Mol. Sci., 11 (2021) e1530.
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