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Computational modelling of catalysts and materials

Group Members:
Prof. D.Sc. Georgi N. Vayssilov ;
Assoc. Prof. Dr. Hristiyan A. Aleksandrov;
Assist. Prof. Dr. Petko St. Petkov;
Dr. Galina P. Petrova;
PhD students: 2

The group for Computational modeling of catalysts and materials works on density functional modeling of the structure, stability, spectral features and reactivity of adsorbates or supported species on different types of solids (zeolites, metal oxides, metals, MOFs, etc.). The main contributions of the group concern clarification of the interaction of small molecules (H2, CO, CO2, H2O, NO, etc.) with transition metal ions, clusters, nanoparticles and surfaces. The group is also working on modeling of biosystems. The equipment of the group consists of a computer cluster with 200 CPUs.


National Award of the Ministry of Eduction and Science for Science Pythagoras: Prof. Georgi Vayssilov (2013) and Assoc. Prof. Hristiyan A. Aleksandrov (2014)

International fellowships: Dr. Galina P. Petrova – JSPS, Japan, and Assoc. Prof. Hristiyan A. Aleksandrov – Ministry of Education, Spain.


Recent references:

  1. Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles
  2. G. Vayssilov, Y. Lykhach, A.Migani, Th. Staudt, G. Petrova, N. Tsud, T. Skala, A. Bruix, F. Illas, K. Prince, V. Matolin, K. Neyman, J. Libuda, Nature Materials 2011, 10, 310–315.
  3. HowAbsorbedHydrogenAffectstheCatalyticActivityofTransitionMetals H. A. Aleksandrov, S. M. Kozlov, S. Schauermann, G. Vayssilov and K. Neyman, Angewandte Chemie, 2014, 53, 13371–13375.
  4. Formation of N3 during interaction of NO with reduced ceria M. Mihaylov, E. Ivanova, P. Petkov, H. Aleksandrov, G. Vayssilov and K.Hadjiivanov; Chemical Communications, 2015, 51, 5668-5671. DOI: 10.1039/C5CC00500K