Hydrogen storage in polylithiated BC3 monolayer sheet

被引：31
|
作者：
Li, Yunguo [1 ,2 ]
Hussain, Tanveer [2 ]
De Sarkar, Abir [1 ,3 ]
Ahuja, Rajeev [1 ,2 ]
机构：
[1] Royal Inst Technol KTH, Dept Mat Sci & Engn, S-10044 Stockholm, Sweden
[2] Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, S-75120 Uppsala, Sweden
[3] Cent Univ Rajasthan, Dept Phys, Bandarsindri 305801, Rajasthan, India
来源：
SOLID STATE COMMUNICATIONS | 2013年 / 170卷
基金：
瑞典研究理事会;
关键词：
Nanosheet; Polylithiation; Solid state surfaces; Hydrogen storage; HYPERVALENT 1ST-ROW MOLECULES; TOTAL-ENERGY CALCULATIONS; THERMOCHEMICAL PROPERTIES; TRANSITION; NANOTUBES; DYNAMICS; CLI6; TI;
D O I：
10.1016/j.ssc.2013.07.016
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We perform a detailed study on the stability, electronic structure and hydrogen storage capacity of polylithiated (CLi3 functionalized) boron carbide (BC3) monolayer sheet using first-principles calculations. The binding of the CLi3 radical to the boron carbide (BC3) monolayer sheet is found to be large enough to ensure its uniform distribution without any clustering. The structural stability has been confirmed by molecular dynamics. Each lithium atom is able to accommodate 4 H-2 molecules with an average binding energy of 0.21 eV, which is suitable for reversible H-2 adsorption/desorption at ambient temperatures. The uptake of H-2 is found to reach up to 9.83 wt% in polylithiated BC3 monolayer sheet. (C) 2013 Elsevier Ltd. All rights reserved.
引用
收藏
页码：39 / 43
页数：5
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