July 27, 2021

WP3-Theoretical Modelling

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Leader

Dr. Tibor Höltzl (FETI)

ESRs

3, 5, 6, 8

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