Developing a Predictive Catalysis Framework for Upgrading Sustainable Alcohols

Executive Summary

Our goal is to establish an integrated computation–experiment catalysis framework that predicts catalyst design principles, accelerating the development of anodes that can upgrade alcohols with unprecedentedly low energy input for electrolysis. We expect that the catalysis framework will transcend alcohol oxidation, providing a generalizable experiment–computation framework for interfacial reactivity, inverse design, and materials discovery that will support multiple mission-relevant applications in energy and resource security.

Publications, Presentations, and Patents

Resasco, Joaquin, Frank Abild-Pedersen, Christopher Hahn, Zhenan Bao, Marc T.M. Koper, and Thomas F. Jaramillo. 2022. “Enhancing the Connection between Computation and Experiments in Electrocatalysis.” Nature Catalysis 5: 374–381. https://doi.org/10.1038/s41929-022-00789-0.