Functionalization of hydrogenated graphene by polylithiated species for efficient hydrogen storage

被引：43

作者：

Hussain, Tanveer ^{[1
]}

De Sarkar, Abir ^{[1
,2
,3
]}

Ahuja, Rajeev ^{[1
,2
]}

机构：

[1] Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, S-75120 Uppsala, Sweden

[2] Royal Inst Technol KTH, Dept Mat & Engn, S-10044 Stockholm, Sweden

[3] Cent Univ Rajasthan, Dept Phys, Ajmer 305801, Rajasthan, India

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2014年 / 39卷 / 06期

基金：

瑞典研究理事会;

关键词：

Hydrogen storage; Functionalization; Polylithiated; Molecular dynamics; MOLECULES;

D O I：

10.1016/j.ijhydene.2013.11.083

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：

The hydrogen (H-2) storage capacity of defected graphane (CH) functionalized by polylithiated species CLi3 and CLi4 has been investigated by means of first-principles DFT calculations. The stability and electronic structures of these potential H-2 storage materials have also been studied. The binding of these lithium rich species (CLi3, CLi4) to the CH sheet has been found to be strong enough to avoid clustering. The nature of bonding in C-Li and C-C has been revealed by Bader charge analysis. It has been found that when both sides of CH sheet are functionalized by polylithiated species, a storage capacity of more than 13 wt % can be achieved with adsorption energies of H-2 in the range of 0.25 eV-0.35 eV, which is suitable for an efficient H-2 storage. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：2560 / 2566

页数：7

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