期刊
PHYSICAL REVIEW B
卷 95, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.95.085422
关键词
-
资金
- Theory of Materials Program at the Lawrence Berkeley National Lab - Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, U.S. Department of Energy [DE-AC02-05CH11231]
- MEXT Japan Elements Strategy Initiative
- JSPS KAKENHI Grant [JP25107005]
- JSPS [JP14J11856]
- Grants-in-Aid for Scientific Research [25107005] Funding Source: KAKEN
We propose an alternative structure of TiO2 anatase that has a higher energy oxygen p-like valence band maximum than pristine TiO2 anatase and thus has a much better alignment with the water splitting levels. This alternative structure is unique when considering a large subspace of possible structural distortions of TiO2 anatase. We propose two routes towards this state and argue that one of them might have been realized in the recently discovered so-called black TiO2.
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