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 Habilitation (Venia Legendi) in Theoretical Chemistry at the TU München. He published a book, 9 book chapters, 193 articles in referred journals and made 350+ presentations at conferences and in universities, 137 of them as invited lectures. His publications were cited ~9000 times in WoS, H= 52 and ~11000 times in GoogleScholar, H= 58. Before joining ICREA, Dr. Neyman held senior research positions in Germany: at the TU München, Ludwig-Maximilian Universität München and Fritz-Haber-Institut (Berlin). He contributed to funds attraction for 40+ research projects. Recipient of the Chalmers Jubilee Professor and Uppsala University Visiting Professor awards.

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 knowledge-driven creation of materials with desired improved properties.

Selected publications

- Khalakhan I, Vega L, Vorokhta M, Skála T, Viñes F, Yakovlev YV, Neyman KM & Matolínová I 2020 'Irreversible structural dynamics on the surface of bimetallic PtNi alloy catalyst under alternating oxidizing and reducing environments', Appl. Catal. B: Envir. v 264, pp 118476 (1-9)  

- Brown R, Vorokhta M, Khalakhan I, Dopita M, Vonderach T, Skála T, Lindahl N, Matolinová I, Grönbeck H, Neyman KM, Matolin V & Wickman B 2020, 'Unravelling the surface chemistry and structure in highly active sputtered Pt3Y catalyst films for the oxygen reduction reaction', ACS Appl. Mater. Interfaces, v 12, pp 4454-4462. 

- Koleva IZ, Aleksandrov HA, Neyman KM & Vayssilov GN 2020, 'Preferential location of zirconium dopants in cerium dioxide nanoparticles and effects of doping on their reducibility: A DFT study', Phys. Chem. Chem. Phys., vol. 22, pp 26568-26582.

- Khalakhan, Neyman et al., Highlight of the  Appl. Catal. B 2020 paper, Elettra Highlights 2019-2020 pp 118-119.

Selected research activities

Plenary lecture: Modelling of catalytic nanomaterials using Density Functional Theory. VI Intern. School-Conference “Catalysis: from Science to Industry” (on-line), Tomsk, Russia, October 6-10, 2020

Invited lecture: DFT modelling of metal nanoparticles in catalysis. Intern. Conference “New directions for modeling nanocrystal catalysts”, Virtual meeting of the COST Action CA18234, July 7, 2020

Invited lecture: Modelling nanocomposite materials for catalysis: from ceria to bimetallic crystallites. Intern. Conference on Computational Materials Science for Nanoscale Modelling, COST Action18234 meeting, Naples, Italy, February 11-13, 2020

Scientific Committee Member: 6th Intern. School-Conference on Catalysis “Catalyst Design: From Molecular to Industrial Level”, Novosibirsk, Russia, May 16-19, 2021

Co-organizer: Intern. Symposium on DFT Modelling of Materials Relevant for Water Splitting (virtual), Barcelona, Spain, December 11, 2020

Secured PRE2019-088979 grant for supervising a PhD work 2021-2025