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Lithium decoration of three dimensional boron-doped graphene frameworks for high-capacity hydrogen storage

Authors :
Kai Wu
Yunhui Wang
Dongsen You
Ruifeng Lu
Xuezheng Wang
Kaiming Deng
Dewei Rao
Zhaoshun Meng
Yuzhen Liu
Jinchao Lv
Source :
Applied Physics Letters. 106:063901
Publication Year :
2015
Publisher :
AIP Publishing, 2015.

Abstract

Based on density functional theory and the first principles molecular dynamics simulations, a three-dimensional B-doped graphene-interconnected framework has been constructed that shows good thermal stability even after metal loading. The average binding energy of adsorbed Li atoms on the proposed material (2.64 eV) is considerably larger than the cohesive energy per atom of bulk Li metal (1.60 eV). This value is ideal for atomically dispersed Li doping in experiments. From grand canonical Monte Carlo simulations, high hydrogen storage capacities of 5.9 wt% and 52.6 g/L in the Li-decorated material are attained at 298 K and 100 bars.

Details

ISSN :
10773118 and 00036951
Volume :
106
Database :
OpenAIRE
Journal :
Applied Physics Letters
Accession number :
edsair.doi...........4861dcebb7b376ade4522a0ef9407ec6
Full Text :
https://doi.org/10.1063/1.4907975