Atomistic investigations of catalysis at liquid interfaces by density-functional calculations (M01) (SFB 1452 CLINT M01)
Third Party Funds Group - Sub project
Acronym: SFB 1452 CLINT M01
Start date : 01.01.2021
End date : 31.12.2024
Overall project details
Overall project
Catalysis at Liquid Interfaces (CLINT) (SFB 1452 CLINT)
Jan. 1, 2021 - Dec. 31, 2024
Project details
Scientific Abstract
Scientific Abstract
The project aims at a microscopic quantum mechanical description of catalytic materials and processes in the three Areas A, B, and C (SCALMS, Interface-enhanced SILP, and Advanced SCILL). We will interpret and explain experimental data and develop and suggest strategies to optimise catalytic materials and processes. Based on conventional and newly developed density-functional methods (i) ab initio molecular dynamics simulations will be performed and (ii) slab and cluster models as well as (iii) molecular systems will be studied. Detailed atomistic information on catalytic sites, reaction steps, and diffusion and segregation processes as well as input for other theory projects in Area M will be provided.
Involved:
Contributing FAU Organisations:
Lehrstuhl für Theoretische Chemie
Collaborative Research Centre 1452/1 Catalysis at Liquid Interfaces (CLINT)
