
Leader
Dr. Tibor Höltzl (FETI)
ESRs
Objective
To use advanced theoretical modelling/computational simulations to identify active materials
Tasks
Task 3.1. EC reaction modelling
Investigation of the geometry and the electronic structure of gas phase noble metal clusters and utilisation of the outcome of the characterization and reactivity measurements (FETI-UU-BME)
Task 3.2. TC reaction modelling
Investigation of the electronic and geometric structures of gas phase post-transition metal clusters, exploration of the reaction paths using quantum chemical methods (BME-RU-FETI)
Deliverables & Milestone(s)
- D3.1. 1st report on theoretical characterization of noble metal and noble metal oxide clusters for EC (FETI) M18
- D3.2. 1st report on theoretical characterization of post-transition metal clusters for TC (BME) M18
- D3.3. 1st report on theoretical characterization of a catalytic reaction path for a free cluster (FETI) M22
- D3.4. 1st report on theoretical characterization of a TC reaction path (BME) M22
- m3.1. 1st peer-reviewed papers on theoretical characterization of free and supported cluster reactivity (FETI-BME) M25