February 25, 2021


DFT-based theoretical modelling of the catalytic activity of deposited clusters

Prof. László Nyulászi


  • To determine the lowest energy post-transition metal cluster structure and its thermal CO2 hydrogenation reactivity in the gas phase
  • To investigate the finite temperature effects using statistical thermodynamics and molecular dynamics simulations
  • To interpret the results using chemical bonding and charge analysis
  • To define guidelines for effective deposited cluster catalyst selection

Expected Results

  • Geometrical and electronic structure of different deposited clusters
  • Effect of surface on the cluster reactivity and participation of surface atoms in the reaction path
  • Thermal catalytic reaction mechanism by nudged elastic band computations and finite temperature effects using statistical thermodynamics and molecular dynamics


  • Catchy Outreaching Events

Planned Secondments

  • KUL for TPD measurements to study deposited cluster reactivity
  • VITO for modeling of catalysts under realistic reaction conditions
  • RU for training on IR vibrational spectroscopy of cluster-molecule complexes

Job Announcement

Doctoral Student / Early Stage Researcher (ESR) position

We are seeking the ESR 6 (doctoral student) of our recently funded Marie Sklodowska Curie-ITN CATCHY project on the “Design, implementation and production upscaling of novel, high-performance, multimetallic cluster-based catalysts for CO2 hydrogenation and electro-reduction”.

Candidates should have (or be about to obtain) a master degree in Chemistry, Physics or a closely related subject, be highly motivated and skilled for working in a computational modelling and interdisciplinary research field, and ideally have a background in one or more of the following fields: physical chemistry, catalysis, computational chemistry, nanotechnology and inorganic chemistry. The successful candidate will have obtained excellent grades both in his/her Bachelor and Master degrees.

ESR 6 will be enrolled in the Ph.D. programme of the George Oláh PhD School at Budapest University of Technology and Economics. He/she will learn the state-of-the art quantum chemistry and molecular simulations to investigate the structure and thermo-catalytic reactivity of metal clusters. Three secondments are foreseen, opening the possibility to learn thermo-catalytic modelling at realistic conditions and also to have an insight into the experimental work using TPD and IR spectroscopy of cluster-molecule complexes.

The position is funded by the EU for a duration of 3 years. The starting date should ideally be February 2021, or September 2021.
Please check the employment conditions and apply online below before January 31st 2021.