期刊
CHEMICAL SOCIETY REVIEWS
卷 42, 期 6, 页码 2401-2422出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cs35267b
关键词
-
资金
- Department of Energy, Basic Energy Sciences [DE-SC0002120]
- Air Force Office of Scientific Research [FA9550-10-1-0162]
Photocatalytic production of transportation fuels should be among our long term strategies to achieve energy and environmental sustainability for the planet, but the technology is hampered by a lack of sufficiently efficient catalysts. Although efficiency is ultimately determined by laboratory measurements, theory and computation have become powerful tools for examining underlying mechanisms and guiding avenues of inquiry. In this review, we focus on first principles calculations of transition metal oxide semiconductor photocatalysts. We discuss how theory can be applied to investigate various aspects of a photocatalytic cycle: light absorption, electron/hole transport, band edge alignments of semiconductors, and surface chemistry. Emphasis is placed on identifying accurate models for specific properties and theoretical insights into improving photocatalytic performance.
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