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

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

https://doi.org/10.1016/j.apcatb.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&

Pd single-atom sites on the surface of PdAu nanoparticles: A DFT-based Topological search for suitable compositions

M. Mamatkulov, I.V. Yudanov, A.V. Bukhtiyarov, K.M. Neyman

Nanomaterials 11 (2021) 122 (1-17). doi: 10.3390/nano11010122

https://doi.org/10.3390/nano11010122

Preferential location of zirconium dopants in cerium dioxide nanoparticles and effects of doping on their reducibility: A DFT study

I.Z. Koleva, H.A. Aleksandrov, K.M. Neyman, G.N. Vayssilov

Phys. Chem. Chem. Phys. 22 (2020) 26568-26582.

https://doi.org/10.1039/d0cp05456a

Comparison of Catalytic Properties of Vanadium Centers Introduced Into BEA Zeolite and Present on (010) V2O5 Surface–DFT Studies

A. Drzewiecka-Matuszek, R. Tokarz-Sobieraj, M. Witko, D. Rutkowska-Zbik

Catalysts, 10 (2020) 1080

Morphology of TiO2 Nanoparticles as Fingerprint for the Transient Absorption Spectra: Implications for Photocatalysis

A. Morales-García, R. Valero, F. Illas

J. Phys. Chem. C, 124 (2020) 11819-11824

https://doi.org/10.1021/acs.jpcc.0c02946

On the use of DFT+U to describe the electronic structure of TiO2 nanoparticles: (TiO2)35 as a case study

Á. Morales-Garcia, S. Rhatigan, M. Nolan, F. Illas

J. Chem. Phys., 152 (2020) 244107 (1-8)

https://doi.org/10.1063/5.0012271

Comprehensive Analysis of the Influence of Dispersion on Rutile-type Solids

A. Morales-Garcia, F. Illas

Phys. Rev. Mater., 4 (2020) 073601 (1-7)

https://doi.org/10.1103/PhysRevMaterials.4.073601

Bulk (in)stability as a possible source of surface reconstruction

M. Figueras, A. Jurado, Á. Morales-García, F. Viñes, F. Illas

Phys. Chem. Chem. Phys., 22 (2020) 19249-19253

https://doi-org.sire.ub.edu/10.1039/D0CP03819A

Comparison of Catalytic Properties of Vanadium Centers Introduced Into BEA Zeolite and Present on (010) V2O5 Surface–DFT Studies

A. Drzewiecka-Matuszek, R. Tokarz-Sobieraj, M. Witko, D. Rutkowska-Zbik

DFT Studies”, Catalysts, 10 (2020) 1080