Computational Quantum Chemical Explorations of Chemical/Material Space for Efficient Electrocatalysts

Computational quantum chemistry can play a critical role not only justifying but guiding the atomic scale design of electrocatalysts. This article gives a cursory overview of how our group thinks about computational screening for hypothetical catalyst sites that would be suitable for energetically efficient shuttling of protons, electrons, and/or hydrides. I will explain how computational electrocatalysis models can used to search through systems of hypothetical reaction pathways, to determine which electrochemical conditions of pH and applied potential are most suitable for minimizing overpotentials, and then how to use alchemical perturbation approximations to rapidly screen through wide ranges of chemical/materials space to identify novel catalyst sites and design principles that warrant further study by experiment.