期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 116, 期 16, 页码 9114-9121出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp301624v
关键词
-
资金
- U.K.'s Royal Society
- DoE-BES, Chemical Sciences, Geosciences and Biosciences Division [DE-FG02-12ER16286]
- Princeton Institute for Computational Science and Engineering
- Princeton University Office of Information Technology
- Direct For Mathematical & Physical Scien
- Division Of Mathematical Sciences [1040196] Funding Source: National Science Foundation
We investigated the effect of a reducing subsurface Ti interstitial defect on the structure and reactivity of thin water layers adsorbed on the majority anatase(101) surface of titanium oxide using ab initio molecular dynamics simulations. We find that standard DFT-GGA and the DFT+U method predict similar energetics and dissociation barrier for a single water molecule adsorbed on the reduced surface; moreover, the two approaches also lead to very similar structural features and reactivity for an adsorbed water monolayer (ML) on the same surface. This allows us to model 1, 2, and 3 water layers on the reduced surface through Car-Parrinello molecular dynamics simulations up to 20 ps long. Compared to the defect-free surface, the simulations highlight how the interstitial defect alters the stability of surface adsorption sites, substantially enhancing the surface reactivity and leading to a markedly different structure of the first water layers adsorbed on the reduced surface.
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