Theoretical modelling and computational screening of cluster reactions for CO2 electro-reduction
Prof. Tibor Höltzl (FETI/BME)
Objectives
- To find the lowest energy structure of different clusters and different sizes in the gas phase (bimetallic transition metal clusters and free Cu and Zn-based oxide clusters) and on oxide and graphite support and explore the electrocatalytic reaction mechanisms
- To investigate the finite potential effects using computational hydrogen electrode model and grand canonical Density Functional Theory computations
- To interpret the results using Energy Decomposition Analysis and set up scaling relations
- Suggest more active ECs based on the scaling relations.
Expected Results
- Cluster structure in the gas phase and on the support; electrocatalytic reaction mechanism and general understanding of chemical bonding and its effect on the reaction feasibility
- Effects of finite potential
- Defining guidelines for effective cluster catalyst design
Dissemination
- Catchy Outreaching Events
Planned Secondments
- PSI for modelling work of electrocatalysts under realistic conditions
- UU for experimental training on reactivity measurements in an ion trap
Job Announcement
| Doctoral Student / Early Stage Researcher (ESR) position We are seeking the ESR 5 (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, inorganic chemistry. The successful candidate will have obtained excellent grades both in his/her Bachelor and Master degrees. ESR 5 will join to the R&D group of Furukawa Electric Institute of Technology, where he/she will carry out the research and at the same time he/she will be enrolled in the Ph.D. programme of the George Oláh Doctoral 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 electrocatalytic reactivity of metal clusters. Two secondments are foreseen, opening the possibility to learn electrocatalytic modelling at realistic conditions and also to have an insight into the experimental work with an ion trap. Please check the employment conditions and apply online below before February 21st, 2023. |