Al doped graphene: A promising material for hydrogen storage at room temperature

被引:167
作者
Ao, Z. M. [1 ,2 ,3 ]
Jiang, Q. [1 ,2 ]
Zhang, R. Q. [1 ,2 ]
Tan, T. T. [3 ]
Li, S. [3 ]
机构
[1] Jilin Univ, Dept Mat Sci & Engn, Minist Educ, Changchun 130025, Peoples R China
[2] Jilin Univ, Key Lab Automobile Mat, Minist Educ, Changchun 130025, Peoples R China
[3] Univ New S Wales, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia
基金
澳大利亚研究理事会;
关键词
AB-INITIO; MOLECULAR-DYNAMICS; CARBON NANOTUBES; ADSORPTION; 1ST-PRINCIPLES; CAPACITY;
D O I
10.1063/1.3103327
中图分类号
O59 [应用物理学];
学科分类号
摘要
A promising material for hydrogen storage at room temperature-Al doped graphene is proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt % is predicted at T=300 K and P=0.1 GPa with an adsorption energy E-b=-0.260 eV/H-2. This is close to the target specified by U. S. Department of Energy with a storage capacity of 6 wt % and a binding energy of -0.2 to -0.4 eV/H-2 at ambient temperature and modest pressure for commercial applications. It is believed that the doped Al alters the electronic structures of both C and H-2. The bands of H-2 overlapping with those of Al and C simultaneously are the underlying mechanism of hydrogen storage capacity enhancement. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3103327]
引用
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页数:6
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