A comparative study of the reversible hydrogen storage behavior in several metal decorated graphyne

被引：111

作者：

Guo, Yanhua ^{[1
]}

Lan, Xuexin ^{[1
]}

Cao, Juexian ^{[2
]}

Xu, Bo ^{[1
]}

Xia, Yidong ^{[1
]}

Yin, Jiang ^{[1
]}

Liu, Zhiguo ^{[1
]}

机构：

[1] Nanjing Univ, Dept Mat Sci & Engn, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China

[2] Xiangtan Univ, Dept Phys, Inst Nanophys & Rare Earth Luminescence, Xiangtan 411105, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2013年 / 38卷 / 10期

基金：

中国国家自然科学基金;

关键词：

Hydrogen storage; Adsorption energy; Graphyne; Binding mechanism; CARBON NANOTUBES; GRAPHENE; ADSORPTION; CAPACITY; SYSTEMS;

D O I：

10.1016/j.ijhydene.2013.01.064

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：

In virtue of the first-principle calculations, the hydrogen storage behavior in several metal decorated graphyne was investigated. It is found that the hydrogen storage capacity can be as large as 18.6, 10.5, 9.9 and 9.5 wt% with average adsorption energy of about -0.27, -0.36, -0.76 and -0.70 eV/H-2 for Li, Ca, Sc, Ti decorated graphyne, respectively. The results suggest potential candidates for hydrogen storage at ambient condition. The adsorption mechanism for H-2 on metal coated graphyne was mainly attributed to the polarization induced by electrostatic field of metal atoms on graphyne and the hybridization between the metal atoms and hydrogen molecules. Furthermore, the formation of super-molecules of hydrogen can enhance the adsorption energy. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：3987 / 3993

页数：7

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