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 & Institut de Química Teòrica i Computacional, Universitat de Barcelona, leading Reactivity of Nanostructures group. He obtained PhD from Inorganic Chemistry Institute in Novosibirsk and completed Habilitation (Venia Legendi) in Theoretical Chemistry at TU München. He published a book, 9 book chapters, 203 research articles and made several hundred conference and university presentations, including148 invited lectures. His publications were cited 10400 times in WoS, H=56 & 12800 times in GoogleScholar, H=63. Before joining ICREA, Dr. Neyman held senior research positions in Germany at TU München, Ludwig-Maximilian Uni. München and Fritz-Haber-Institut (Berlin). He contributed to funding of 40+ research projects. Recent awards: Chalmers Jubilee Professor (SE), Uppsala Uni. Visiting Professor (SE), Uni. Erlangen-Nueremberg Invited Scientist (DE).

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

- Vega L, Viñes F & Neyman KM 2022, 'Unravelling morphological and topological energy contributions of metal nanoparticles', Nanomaterials, vol. 12, 17 (1-12).

- Vega L, Garcia-Cardona J, Viñes F, Cabot PL & Neyman KM 2022, 'Nanostructuring determines poisoning: Tailoring CO adsorption on PtCu bimetallic nanoparticles', Materials Advances, vol. 3, pp 4159-4169.

- Neyman KM & Kozlov SM 2022, 'Quantifying interactions on interfaces between metal partic­les and oxide supports in catalytic nanomaterials', NPG Asia Materials, vol. 14, 59, pp 1-8.

- Bezkrovnyi O et al. 2022, 'Metal-support interaction and charge distribution in Au/CeO2 catalysts under reaction conditions', Chemistry of Materials, 34, 17, 7916–7936.

- Quinlivan Domínguez JE, Neyman KM & Bruix A 2022 'Stability of oxidized states of free-standing and ceria-supported PtOx particles', Journal of Chemical Physics, vol. 157, 9, 094709.

Selected research activities

Plenary talk VII Intern. School-Conf. “Catalysis: from Science to Industry”, Tomsk (RU) October, on-line
Keynote talk Int. Workshop Metal-Oxide Ultrathin Films and Nanostructures, Zaragoza (SP) July
Invited talks Cluster-Surface Interaction workshop, Sta Margherita Ligure (IT) April; Int. meeting “Multiscale modelling of materials and molecules”, Uppsala (SE) June; Summer School “Colloid and interface research & innovations”, Varna (BG) July; 4th Int. Conf. "Advanced and Emerging Materials", Barcelona (SP) October 

María de Maeztu Excellence CEX2021-001202-M for Inst. de Quimica Teòrica i Computacional, Uni. Barcelona 2023-2026, area leader
Computational modelling of complex materials for advanced technologies, MCIUN grant PID2021-128217NB-I00 (2022-2025), co-PI
Int. project EXTREME with Uni. Sofia (BG) & ETH Zürich (CH) 2021-2024, PI Uni. Barcelona & Steering Committe chairman
COST Actions CA18234 & CA21101, member