Design and Characterization of Photoelectrodes from First Principles

Abstract

Although significant performance improvements have been realized since the first demonstration of sunlight--driven water splitting in 1972, mainstream adoption of photoelectrochemical (PEC) cells remains limited by an absence of cost--effective electrodes that show simultaneously high conversion efficiency and good durability. Here we outline current and future efforts to use advanced theoretical techniques to guide the development of a durable, high--performance PEC electrode material. Working in close collaboration with experimental synthesis and characterization teams, we use a twofold approach focusing on: 1) rational design of novel high--performance electrode materials; and 2) characterization and optimization of the electrode--electrolyte interface.