Effect of nitrogen induced defects in Li dispersed graphene on hydrogen storage

被引：64

作者：

Lee, Sangho ^{[1
]}

Lee, Minho ^{[1
]}

Choi, Heechae ^{[1
]}

Yoo, Dong Su ^{[1
]}

Chung, Yong-Chae ^{[1
]}

机构：

[1] Hanyang Univ, Dept Mat Sci & Engn, Seoul 133791, South Korea

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2013年 / 38卷 / 11期

基金：

新加坡国家研究基金会;

关键词：

Hydrogen storage; N-doped graphene; Density functional theory; Ab initio; BORON-SUBSTITUTED GRAPHENE; CARBON; METAL; 1ST-PRINCIPLES; ADSORPTION; CAPACITY; FUTURE;

D O I：

10.1016/j.ijhydene.2013.01.180

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：

As a candidate for hydrogen storage medium, Li decorated graphene with experimentally realizable nitrogen defects was investigated for geometric stability and hydrogen capacity using density functional theory (DFT) calculations. Among the three types of defective structures, it is expected that Li metal atoms are well dispersed on the graphene sheets with pyridinic and pyrrolic defects without clustering as the bond strength of Li on pyridinic and pyrrolic N-doped graphene layers is higher than the cohesive energy of the Li metal bulk. The two stable structures were found to exhibit hydrogen uptake ability up to three H-2 per Li atom. The binding energies of the hydrogen molecules for these structures were in the range of 0.12-0.20 eV/H-2. These results demonstrate that a Li/N-doped graphene system could be used as a hydrogen storage material. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：4611 / 4617

页数：7

共 42 条

[1] Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations [J].