期刊
ENERGY & ENVIRONMENTAL SCIENCE
卷 5, 期 10, 页码 9034-9043出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2ee22341d
关键词
-
资金
- Danish Center for Scientific Computing [HDW-1103-06]
- Catalysis for Sustainable Energy (CASE) initiative
- Danish Ministry of Science, Technology and Innovation
- Lundbeck Foundation
- Danish National Research Foundation
- Center on Nanostructuring for the Efficient Energy Conversion (CNEEC) at Stanford University
- Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001060]
A new efficient photoelectrochemical cell (PEC) is one of the possible solutions to the energy and climate problems of our time. Such a device requires development of new semiconducting materials with tailored properties with respect to stability and light absorption. Here we perform computational screening of around 19 000 oxides, oxynitrides, oxysulfides, oxyfluorides, and oxyfluoronitrides in the cubic perovskite structure with PEC applications in mind. We address three main applications: light absorbers for one- and two-photon water splitting and high-stability transparent shields to protect against corrosion. We end up with 20, 12, and 15 different combinations of oxides, oxynitrides and oxyfluorides, respectively, inviting further experimental investigation.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据