Publications | Computational materials sciences for efficient water splitting with nanocrystals from abundant elements

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

DOI : https://doi.org/10.3390/ma15124233

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

DOI : https://doi.org/10.1039/D1CS00648G

Simulations to Cover the Waterfront for Iron Oxide Catalysis

Nadav Snir, Prof. Maytal Caspary Toroker

ChemPhysChem

DOI : https://doi.org/10.1002/cphc.202200025

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.

DOI: https://doi.org/10.1002/wcms.1530

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.

DOI: https://doi.org/10.1088/2515-7655/ac0d9f

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)

doi: 10.1021/acs.jpcc.1c04222

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