Design and Characterization of Photoelectrodes from First Principles

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.. Authors: Ogitsu, Tadashi [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)]; Wood, Brandon [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)]; Choi, Wooni [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)]; Huda, Muhammad [Univ. of Texas, Arlington, TX (United States)]; Wei, Suhuai [National Renewable Energy Laboratory (NREL), Golden, CO (United States)]. DOE Contract: W-7405-ENG-48; AC52-07NA27344. Subjects: 36 MATERIALS SCIENCE; DESIGN; EFFICIENCY; ELECTRODES; FOCUSING; OPTIMIZATION; PERFORMANCE; SYNTHESIS; WATER