Atomistic investigations of catalysis at liquid interfaces by density-functional calculations (M01)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 431791331

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.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1452: Catalysis at Liquid Interfaces (CLINT)
• Major Instrumentation: High Performance Compute Cluster
• Instrumentation Group: 7040 Vektorrechner
• Applicant Institution: Friedrich-Alexander-Universität Erlangen-Nürnberg
• Project Head: Professor Dr. Andreas Görling