Proceedings of nanoGe Fall Meeting 2021 (NFM21)
DOI: https://doi.org/10.29363/nanoge.nfm.2021.244
Publication date: 23rd September 2021
Systematic computational materials modeling strategies using first-principles methods allow one to describe and understand chemistries of already known materials, and, importantly, they can be used to predict new materials through a careful analysis of the surface chemistry at the atomic level. In this talk, I demonstrate how we have been able to computationally predict oxide catalyst materials for the oxygen evolution reaction (OER) — that have been experimentally synthesized, characterized and tested. I then share recent theoretical insights on the stability-activity conundrum of oxide materials and present a computationally predicted nanostructured OER catalyst-systems that exhibit a new surface activation phenomenon leveraging our theoretical understanding. I conclude with some of our efforts to understand more complex nanostructured oxide materials.