Facetted Catalysis of Oxides
Aleksandra Vojvodic a
a Department of Chemical & Biomolecular Engineering University of Pennsylvania, Philadelphia, United States
Materials for Sustainable Development Conference (MATSUS)
Proceedings of nanoGe Fall Meeting 2021 (NFM21)
#SolFuel21. Solar Fuel: In-situ and operando characterization of electrified interfaces
Online, Spain, 2021 October 18th - 22nd
Organizers: Bastian Mei, Jan Philipp Hofmann and María Escudero-Escribano
Invited Speaker, Aleksandra Vojvodic, presentation 244
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.

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