Last weeks I have been trying to learn how to use first-principles calculations to study electrochemical reactions. I am specifically using software for Density Functional Theory (DFT) calculations with the goal to apply it to interesting electrocatalytic reactions such as the hydrogen evolution reaction (HER), oxygen evolution reaction (OER) or carbon dioxide reductio reaction (CO2RR) …

Practical introduction to DFT for Electrocatalysis – 1. Free energy diagrams Read More »