Modern first-principles electronic structure codes allow to elucidate the role of electric fields with respect to the activity and selectivity of heterogeneous catalysts. In this presentation, it will first been argued that for the adsorption of atoms on metal surfaces the presence of electric fields only plays a minor role due to the good screening properties of metals. However, in catalytic reactions involving molecules with a strong chemical polarity electric field effects can signficantly alter the selectivity, as will be demonstrated for the methanol oxidation. Furthermore, in electrocatalysis the formation of the electric double layer (EDL) at the electrode-electrolyte interface can lead to strong electric field effects. Here recent studies to determine the atomistic internal structure of the EDL based on ab initio molecular dynamics simulations will be discussed.

Role of external and internal electric fields in catalysis at interfaces: A computational perspective

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.