WP3-Theoretical Modelling

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. 1^st report on theoretical characterization of noble metal and noble metal oxide clusters for EC (FETI) M18
• D3.2. 1^st report on theoretical characterization of post-transition metal clusters for TC (BME) M18
• D3.3. 1^st report on theoretical characterization of a catalytic reaction path for a free cluster (FETI) M22
• D3.4. 1^st report on theoretical characterization of a TC reaction path (BME) M22
• m3.1. 1^st peer-reviewed papers on theoretical characterization of free and supported cluster reactivity (FETI-BME) M25

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