The effect of surface oxidation on atomic hydrogen adsorption on lithium-doped graphite surfaces

被引：6
|
作者：
Allouche, A. [1 ,2 ]
Krstic, P. S. [3 ]
机构：
[1] CNRS, F-13397 Marseille 20, France
[2] Aix Marseille Univ, UMR 7345, F-13397 Marseille 20, France
[3] Univ Tennessee, Joint Inst Computat Sci, Oak Ridge, TN 37831 USA
来源：
CARBON | 2012年 / 50卷 / 10期
关键词：
D O I：
10.1016/j.carbon.2012.04.032
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The effects of lithium doping of oxidized graphite surfaces on hydrogen adsorption are studied by the first-principles plane-wave density functional theory. Two types of surfaces are considered: a pristine surface and a surface made defective by inclusion of one atomic vacancy. It is shown that oxidization generates epoxide structures that increase the surface reactivity towards lithium as well as towards hydrogen atom retention. This reactivity is compared to a previous using a non-oxidized graphite surface. (c) 2012 Elsevier Ltd. All rights reserved.
引用
收藏
页码：3882 / 3888
页数：7
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