期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 123, 期 6, 页码 3505-3511出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b09539
关键词
-
资金
- CSC Fellowship
- NSF-CAREER Award [CHE-1351968]
With rising emission of CO, affecting human life, photocatalytic reduction of CO, attracts substantial research interest. Anatase TiO2 is known to be one of the most promising catalysts of this process. Here, we adopted density functional theory calculations to systematically study the pathways of CO, reduction on the defected anatase TiO2(101) surface. We find that oxygen vacancies play a critical role in promoting the reaction, as compared to the pristine surface. They help CO, binding, activation, and dissociation and stabilize other reaction intermediates. The most feasible identified reaction mechanism proceeds through surface CO species, to CHO, CHOH, CH2OH or CHO, CH2O, and CH3O, to produce methane and methanol. In addition, there exists a carbene-like deoxygenation pathway to form the CH species on the vacancy, which can give rise to methane by binding protons successively.
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