Using Electronic Structure Calculations to Understand Electrocatalysis: Applications to Carbon Dioxide Reduction

In this tutorial, the basic electronic structure tools as applied to electrocatalysis will be presented. Included will be discussions of modeling the computational hydrogen electrode, understanding the liquid-solid interface, exploring field effects, utilizing adsorption energy scaling, and the generation of activity volcanoes. The application of these methods to the study of the electoreduction of carbon dioxide will be highlighted.