期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 89, 期 -, 页码 15-22出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2015.10.010
关键词
oxides; ab initio calculations; surface properties
资金
- FP7-PEOPLE Marie Curie International Incoming Fellowship Program (project MOEBIUS)
First-principles density functional theory calculations in the generalized gradient approximation, with plane wave basis set and pseudopotentials, have been used to investigate the desorption pathways of molecular oxygen species adsorbed on the SnO2 (110) surface. Energetics of the thermodynamically favored precursors is studied in dependence on the surface charge provided either by surface defects or by donor type impurities from the near-surface region. The resonant desorption modes of O-2 molecules are examined in the framework of ab initio atomic thermodynamics and relationship of these results to experimental observations is discussed. (C) 2015 Elsevier Ltd. 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