Konstantin M. Neyman

Konstantin M. Neyman

Universitat de Barcelona

Experimental Sciences & Mathematics

Konstantin Neyman is ICREA Professor at the Department de Ciència de Materials i Química Física and the Institut de Química Teòrica i Computacional, Universitat de Barcelona, leading the group Reactivity of Nanostructures. He obtained his PhD in Chemistry from the Inst. of Inorganic Chemistry in Novosibirsk and completed his Habilitation (Venia Legendi) in Theoretical Chemistry at the TU München. He published a book, 9 book chapters, 190+ articles in referred journals and made 350 presentations at conferences and in universities, 135 of which as keynote and invited lectures. His publications were cited 8000+ times in WoS, H-index = 50 and 10000 times in GoogleScholar, H = 56. Before joining ICREA, Dr. Neyman held senior research associate positions in Germany: at the TU München, Ludwig-Maximilian Universität München and Fritz-Haber-Institut (Berlin) of the Max-Planck Society. He has contributed to the attraction of funds for more than 40 research projects.

Research interests

My research group deals with modelling of advanced, in particular, nanostructured inorganic materials important for catalysis, hydrogen technology, energy storage and related applications. A general aim is to understand at the atomic level, by carrying out large-scale quantum mechanical computer calculations, how the structure and composition of a material are related with its function in a given chemical process. It is often hardly possible to obtain this information experimentally. Yet, its absence drastically hinders creation of materials with desired improved properties.

Selected publications

– Bruix A & Neyman KM.‘How to design models for ceria nanoparticles: challenges and strategies for describing nanostructured reducible oxides‘, In: Computational Modelling of Nanoparticles, Eds. Bromley ST, Woodley SM, Series: Vol. 12: Frontiers of Nanoscience, Elsevier, Oxford, 2019, pp 55-99.

– Mamatkulov M, Yudanov IV, Bukhtiyarov AV, Prosvirin IP, Bukhtiyarov VI & Neyman KM 2019 ‘Pd segregation on the surface of bimetallic PdAu nanoparticles induced by low coverage of adsorbed CO‘, Journal of Physical Chemistry C, vol. 123, pp 8037-8046.

– Kardash TYu, Derevyannikova EA, Slavinskaya EM, Stadnichenko AI, Mal’tsev VA, Zaikovskii AV, Novopashin SA, Boronin AI, Neyman KM 2019, ‘Pt/CeO2 and Pt/CeSnOx catalysts for low-temperature CO oxidation prepared by plasma-arc technique‘, Frontiers in Chemistry, vol. 7, 114 (1-17)

– Vega L, Aleksandrov HA & Neyman KM 2019, ‘Using density functional calculations to elucidate atomic ordering of Pd-Rh nanoparticles at sizes relevant for catalytic applications‘, Chin. J. Catal., vol. 40, no. 11, pp 1749-1757

– Liu S, Zhao Z-J, Yang C, Zha S, Neyman KM, Studt F & Gong J 2019 ‘Adsorption preference determines segregation direction: A shortcut to more realistic surface models of alloy catalysts‘, ACS Catalysis, vol. 9, pp 5011-5018.

– Olobardi S, Vega L, Fortunelli A, Stener M, Viñes F & Neyman KM 2019, ‘Optical properties and chemical ordering of Ag-Pt nanoalloys: a computational study‘, Journal of Physical Chemistry C, vol. 123, pp 25482-25491.

Selected research activities

8 invited talks at conferences & universities: Madrid & Barcelona, ES; San Diego, USA; Cancun, MX; Moscow, RU; Sofia, BG. 9 contributed conference presentations.