Jeffrey Greeley, an assistant materials scientist in the Theory and Modeling group at the Center for Nanoscale Materials at Argonne recently received an Early Career Research Award from the Department of Energy (DOE). The awards, each for $2.5 million over five years, fund individual research programs of outstanding scientists early in their careers. Greeley's award was one of 69 selected from a peer review of 1,150 proposals. He received his award from DOE's Office of Basic Energy Sciences to study solid-liquid interfaces with applicability to renewable energy. Dr. Greeley will develop electronic structure-based models to explain behavior at these interfaces, and will utilize the electronic structure code, GPAW, optimized for the ALCF's Blue Gene/P for some of the project's most computationally intensive work.

Dr. Jeffrey Greeley, Assistant Scientist

Theory and Modeling Group

Center for Nanoscale Materials

Argonne National Laboratory

Abstract: Interfacial Electrocatalytic Processes from First Principles

The objective of this research is to develop computational models for enhanced understanding of chemical and physical processes at electrode/fluid interfaces. Many present and future energy and environmental technologies, including electrocatalytic production of electricity, electrocatalytic synthesis of fuels, pollution abatement, and energy storage and corrosion in metal air batteries, are sensitively dependent on chemical and physical processes that occur at the boundary between solid electrodes and liquid electrolytes. To understand these processes at an atomic level and to improve the performance of the associated technologies, quantum chemical computational models are of tremendous value. To develop such models for the formidably complex environments near solid electrolyte interfaces, this project exploits the significant insights that may be gained from first principles studies on analogous catalytic and physical processes at solid/gas interfaces. By combining these models and insights with new descriptions of uniquely electrochemical effects, such as the interaction of solvated charges with adsorbed catalytic species, the work will advance fundamental understanding of chemical and physical processes at electrode surfaces. This understanding will ultimately contribute to the continued development of technologies, ranging from fuel cells to batteries, that depend on such fundamental knowledge.

For more on the DOE's Early Career Research Program, go to http://science.energy.gov/early-career/