Li decorated 6,6,12-graphyne: A new star for hydrogen storage material

被引：47

作者：

Lu, Jinlian ^{[1
]}

Guo, Yanhua ^{[2
]}

Zhang, Yun ^{[1
]}

Cao, Juexian ^{[1
,3
]}

机构：

[1] Xiangtan Univ, Dept Phys, Xiangtan 411105, Hunan, Peoples R China

[2] Nanjing Univ Technol, Coll Mat Sci & Engn, Nanjing 210009, Jiangsu, Peoples R China

[3] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2014年 / 39卷 / 30期

基金：

中国国家自然科学基金;

关键词：

6,6,12-Graphyne; ab initio calculations; Hydrogen storage material; CARBON NANOTUBES; ELECTRIC-FIELD; GRAPHYNE; CAPACITY; GRAPHENE; ADSORPTION; BEHAVIOR; PLANAR;

D O I：

10.1016/j.ijhydene.2014.08.066

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：

Based on ab initio calculations, we investigated the hydrogen storage capacity of Li decorated 6,6,12-graphyne (Li@GY). Due to the unique sp hybridization in GY, Li atoms can strongly bind to carbon atoms to avoid the formation of Li clusters on the surface of GY. It is found that the hydrogen storage capacity of Li@GY is high up to 19.3 wt% with the average adsorption energy of -0.230 eV which lying in the ideal adsorption energy range for practical application of hydrogen economy. The density of states and charge density difference demonstrated that the adsorption mechanism mainly depended on the electrostatic field produced by the Li ions on GY. Moreover, the formation of super hydrogen molecules induced by the electrostatic field around Li ions can further enhance the hydrogen absorption energy. Our results indicated that Li decorated 6,6,12-graphyne would be a potential material for hydrogen storage. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：17112 / 17117

页数：6

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