Li-doped BC3 sheet for high-capacity hydrogen storage

被引：59

作者：

Yang, Zailin ^{[1
]}

Ni, Jun

机构：

[1] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China

来源：

APPLIED PHYSICS LETTERS | 2012年 / 100卷 / 18期

基金：

美国国家科学基金会;

关键词：

PHYSISORPTION; NANOTUBES;

D O I：

10.1063/1.4711038

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Hydrogen storage on Li-doped BC3 sheet is studied by the first principles calculations. The Li atoms can be strongly adsorbed on the BC3 sheet without clustering. For one Li atom adsorbed on the (2 x 2) BC3 supercell, each Li atom could adsorb four hydrogen molecules. By adsorbing Li atoms on both sides of BC3 sheet to form the (1 x 1) pattern, the hydrogen capacity of 10.11 wt. % can be achieved and adsorption energy of each hydrogen molecule is in the range of 0.22-0.34 eV. The Li-doped BC3 sheet is the favorable candidate material for the reversible hydrogen adsorption and desorption at near ambient conditions. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4711038]

引用

页数：4

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