Theory and Computation for Interface Science and Catalysis: Fundamentals, Research and Hands on Engagement using VASP

Session

Modeling Heterogeneous Catalysis on Surfaces and Nanomaterials

4 Nov 2014, 08:29

CFN, Bldg. 735, Seminar Room (Brookhaven National Laboratory)

Description

Overview of heterogeneous catalysis research and introduction to methods to bridge the pressure gap in catalysis studies. Use of DFT to model structure-chemical function relationships and linkage to kinetic studies of reaction pathways.