Li-doped B2C graphene as potential hydrogen storage medium

被引：61

作者：

An, Hui ^{[1
,2
]}

Liu, Chun-sheng ^{[1
,2
]}

Zeng, Zhi ^{[1
,2
]}

Fan, Chao ^{[3
]}

Ju, Xin ^{[3
]}

机构：

[1] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China

[2] Chinese Acad Sci, Grad Sch, Beijing 100094, Peoples R China

[3] Univ Sci & Technol Beijing, Dept Phys, Beijing 100083, Peoples R China

来源：

APPLIED PHYSICS LETTERS | 2011年 / 98卷 / 17期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.3583465

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Based on first-principles density functional theory, we show that Li-doped B2C graphene can serve as a high-capacity hydrogen storage medium with the gravimetric density of 7.54 wt %. The present results indicate that the strong binding of Li onto the substrate comes from the hybridizations of B 2p and C 2p orbitals with the partial occupancy of Li 2p orbitals. Both the polarization mechanism and the orbital hybridizations contribute to the adsorption of H-2 molecules and the resulting adsorption energy is in the range of 0.12-0.22 eV/H-2. The system reported here is favorable for the reversible hydrogen adsorption/desorption at the room temperature. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3583465]

引用

页数：3