Konstantin M. Neyman

Universitat de Barcelona

Experimental Sciences & Mathematics

Konstantin Neyman is ICREA Professor at the Department de Ciència dels 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 Technische Universität München. He published a book, 10 reviews, over 180 articles in referred journals and has made 320 presentations at conferences and in universities, 115 of them as invited lectures. His publications were cited 6700 times, h-index = 47 since 1991. Before joining ICREA, Dr. Neyman held positions as a senior research associate 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

- Wolfbeisser A, Kóvacs G, Kozlov SM, Föttinger K, Bernardi J, Klötzer B, Neyman KM & Rupprechter G 2017, 'Surface composition changes of CuNi-ZrO2 catalysts during methane decomposition: An operando NAP-XPS and density functional study', Catalysis Today, vol 283, pp 134-143.

- Neitzel A, Kovács G, Lykhach Y, Kozlov SM, Tsud N, Skála T, Vorokhta M, Matolín V, Neyman KM & Libuda J 2017 'Atomic ordering and Sn segregation in Pt-Sn nanoalloys supported on CeO2 thin films', Topics in Catalysis, vol 60, pp 522-532.

- Kovács G, Kozlov SM & Neyman KM 2017, 'Versatile optimization of chemical ordering in bimetallic nanoparticles', J Phys Chem C, vol 121, pp 10803-10808.

- Lykhach Y, Figueroba A, Skála T, Duchoň T, Tsud N, Aulická M, Neitzel A, Veltruská K, Prince KC, Matolín V, Neyman KM & Libuda J 2017, 'Redox-mediated conversion of atomically dispersed platinum to sub-nanometer particles', J Mater Chem A, vol 5, pp 9250-9261.

- Lykhach Y, Bruix A, Fabris S, Potin V, Matolínová I, Matolín V, Libuda J & Neyman KM 2017, 'Oxide-based nanomaterials for fuel cell catalysis: The interplay between supported Pt atoms and particles', Catal Sci Technol, vol 7, pp 4315-4345.

- Aleksandrov HA, Kozlov SM, Vayssilov GN & Neyman KM 2017, 'Approaching complexity of alkyl hydrogenation on Pd by density functional modelling', Phys Chem Chem Phys, vol 19, pp 21514-21521.

- Figueroba A, Bruix A, Kovács G & Neyman KM 2017, 'Metal-doped ceria nanoparticles: Stability and redox processes', Phys Chem Chem Phys, vol 19, pp 21729-21738.

- Brummel O, Waidhas F, Khalakhan I, Vorokhta M, Kovács G, Aleksandrov HA, Neyman KM, Matolín V & Libuda J 2017, 'Structural transformations and adsorption properties of PtNi nanoalloy thin film electrocatalysts prepared by magnetron co-sputtering', Electrochim Acta, vol 251, pp 427-441.

Selected research activities

20 keynote/invited lectures at International conferences and university seminars. Successful PhD Thesis defence under my supervision. Scientific Committee Member of 3 Internat. conferences.