Advances in the theoretical understanding of electrochemical systems have, over the past decade, led to growing use of periodic Density Functional Theory studies to treat a surprisingly large ensemble of electrocatalytic reactions, ranging from carbon dioxide electroreduction to oxygen evolution. Many such studies have employed simplified models of the electrochemical environment to determine reactivity trends across a broad space of catalytic materials, while other efforts have focused on developing detailed descriptions of electrochemical phenomena, such as the structure of electrochemical double layers, on model catalyst structures. An emerging challenge is to combine these approaches to ultimately enable theoretical design of electrocatalysts for reactions of significantly expanded chemical and materials complexity.
In this talk, I will begin by discussing how we have applied strategies from computational heterogeneous catalysis to design enhanced electrocatalysts for the classic oxygen reduction reaction. I will then explore challenges in obtaining more detailed descriptions of the electrocatalytic reaction environment, including the structure of catalysts with solid/solid interfaces, the distribution of charges in electrochemical double layers, and the structure and entropy of solvents near the electrocatalyst surface. I will conclude with some perspectives on how these complexities may be incorporated into traditional computational catalyst screening approaches to identify improved materials for more complex electrocatalytic systems.
Biography: Prof. Jeffrey Greeley is the Charles Davidson Professor of Chemical Engineering at Purdue University. He obtained his PhD from Department of Chemical Engineering at the University of Wisconsin-Madison in 2004. Following two years of postdoctoral work at the Technical University of Denmark, he moved to Argonne National Laboratory, where he served for six years as a staff scientist in the Center for Nanoscale Materials before joining the Davidson School of Chemical Engineering at Purdue University in 2013.
Professor Greeley’s research group at Purdue focuses on the use of first principles Density Functional Theory calculations to understand chemical processes at surfaces and interfaces. His primary interests are in the areas of heterogeneous catalysis and electrocatalysis, and his work has led to the prediction and successful testing of improved heterogeneous catalysts and electrocatalysts for reactions of interest in fuel cells, electrolyzers, and related devices. He has published over 200 research articles in this field.
