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Konstantin M. Neyman

Konstantin M. Neyman

Universitat de Barcelona

Experimental Sciences & Mathematics

Konstantin Neyman is ICREA Professor at Dept. de Ciència de Materials i Química Física & Inst. de Química Teòrica i Computacional, Universitat de Barcelona, leading the group Reactivity of Nanostructures (31/12/2021: 2 Drs.+3 PhD students). He obtained PhD from Inorganic Chemistry Inst. in Novosibirsk and completed Habilitation (Venia Legendi) in Theoretical Chemistry at TU München. He published a book, 9 book chapters, ca. 200 journal articles and made 360+ conference and university presentation, including140 invited lectures. His publications were cited ~9700 times in WoS, H = 55 and ~12000 times in GoogleScholar, H = 62. Before joining ICREA, Dr. Neyman held senior research positions in Germany at TU München, Ludwig-Maximilian Universität München and Fritz-Haber-Institut (Berlin). He contributed to funding of 40+ research projects. Recipient of recent Chalmers Jubilee Professor and Uppsala University Visiting Professor awards.

Research interests

The research group Reactivity of Nanostructures of Dr. Neyman at the Universitat de Barcelona deals with computational 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

– Mamatkulov M, Yudanov IV, Bukhtiyarov AV & Neyman KM 2021, ‘Pd single-atom sites on the surface of PdAu nanoparticles: A DFT-based topological search for suitable compositions‘, Nanomaterials, vol. 11, 122. Editor’s choice

– Boronin AI, Slavinskaya EM, Figueroba A, Stadnichenko AI, Kardash TYu, Stonkus OA, Fedorova EA, Muravev VV, Svetlichnyi VA, Bruix A & Neyman KM 2021 ‘CO oxidation activity of Pt/CeO2 catalysts below 0ºC: Platinum loading effects‘, Appl. Catal. B: Environ. vol. 286, 119931

– Danielis N, Vega L, Fronzoni G, Stener M, Bruix A & Neyman KM 2021, ‘AgPd, AuPd, and AuPt nanoalloys with Ag- or Au-rich compositions: Modelng chemical ordering and optical properties‘, J. Phys. Chem. C, vol. 125, pp 17372-17384

– Vega L, Aleksandrov HA, Farris R, Bruix A, Viñes F & Neyman KM 2021, ‘Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a toplogical approach‘, Mater. Adv., vol. 2, pp 6589-6602

– Nasluzov VA, Ivanova-Shor EA, Shor AM, Laletina SS & Neyman KM 2021, ‘Adsorption and oxidation of CO on ceria nanoparticles exposing single-atom Pd and Ag: A DFT modelling‘, Materials, vol. 14, 6888

Selected research activities

Neyman KM, Boronin A et al. 2021. ‘Important steps for transforming toxic molecules in air at low temperatures‘ (20+ highlights published in 5 languages world-wide)

Khalakhan I, Vega L, Neyman KM et al. 2021, ‘Surface structural dynamics in bimetallic PtNi alloy catalyst under simulated operational conditions’ CERIC Highlights 2020, Trieste, Italy

Plenary lecture at Intern. Workshop “Colloid and interface research & innovations”, Varna, BG, July.
Invited lectures at IV Intern. Baltic Conf. on Magnetism, Svetlogorsk, RU, August and CECAM Workshop, Lyon, FR, July.

Intern. project EXTREME with Uni. Sofia (BG) & ETH Zürich (CH) – PI of Uni. Barcelona & Steering Commitee Chairman
María de Maeztu Excellence grant MDM-2017-0767, area leader
COST Action 18234 – deputy Spanish MC member
Secured PRE2020-091903 grant for 2021-25

ICREA Memoir 2021