期刊
CHEMICAL PHYSICS LETTERS
卷 494, 期 1-3, 页码 54-59出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.05.068
关键词
-
资金
- University of Trieste
- ICCOM-CNR
- INSTM
- Fondo Trieste
- PRIN [2007]
Ab initio computational methods are used to study the interaction of alpha-D-glucose with the (101) surface of anatase. Both mono- and bi-dentate Ti-O-(glucose) adsorption models are considered. The geometry, energetics and electronic structure of the resulting systems are analyzed and possible implications in the glucose photoreforming process are suggested. The adsorption process is energetically favored in all cases, molecular being preferred over dissociative adsorption. In most cases, the highest occupied electronic state is localized almost exclusively on the adsorbed glucose, which offers an explanation for the experimentally observed ability of glucose to act as an efficient hole scavenger for photoexcited titania nanoparticles. (C) 2010 Elsevier B.V. All rights reserved.
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