Hydrogen adsorption in potassium-intercalated graphite of second stage: An ab initio molecular dynamics study

被引:27
作者
Cheng, HS
Pez, G
Kern, G
Kresse, G
Hafner, J
机构
[1] Air Prod & Chem Inc, Allentown, PA 18195 USA
[2] Univ Vienna, Inst Mat Phys, Vienna, Austria
[3] Univ Vienna, Ctr Computat Mat Sci, Vienna, Austria
来源
JOURNAL OF PHYSICAL CHEMISTRY B | 2001年 / 105卷 / 03期
关键词
D O I
10.1021/jp0021392
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
We present an ab initio molecular dynamics study on hydrogen adsorption in potassium-intercalated graphite of second stage. The simulation utilizes the ultrasoft pseudopotenals plane wave method under local density functional approximation. The optimized lattice structures and the calculated H-2 adsorption energy are in excellent agreement with experiments. The simulation also well reproduces the previously observed lattice expansion due to H-2 uptake. The dynamics investigations reveal that not only the adsorbed hydrogen molecules but also the intercalated potassium atoms are highly mobile and assume a variety of two-dimensional configurations. The hydrogen dynamics is essentially chaotic within a layer of about 1.4 Angstrom, thickness centered between the graphite sheets, with a closest C-H distance of about 2.2 Angstrom.
引用
收藏
页码:736 / 742
页数:7
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