A first-principles study of Li and Na co-decorated T4,4,4-graphyne for hydrogen storage

被引：17

作者：

Wu, Qiang ^{[1
]}

Shi, Mingmin ^{[2
,3
]}

Huang, Xin ^{[1
]}

Meng, Zhaoshun ^{[1
]}

Wang, Yunhui ^{[1
]}

Yang, Zhihong ^{[1
]}

机构：

[1] Nanjing Univ Posts & Telecommun, Sch Sci, Informat Phys Res Ctr, New Energy Technol Engn Lab Jiangsu Prov, Nanjing 210023, Peoples R China

[2] Nanjing Univ Posts & Telecommun, Coll Elect & Opt Engn, Nanjing 210023, Peoples R China

[3] Nanjing Univ Posts & Telecommun, Coll Microelect, Nanjing 210023, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2021年 / 46卷 / 11期

基金：

中国国家自然科学基金;

关键词：

Hydrogen storage; T-4; T-4-graphyne; First-principles calculations; Gravimetric density; CARBON NANOTUBE; ADSORPTION; CAPACITY; GRAPHENE; ENERGY;

D O I：

10.1016/j.ijhydene.2020.12.016

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：

To obtain high hydrogen storage performance, Li and Na co-decorated T4,4,4-graphyne have been studied by the method of first-principles calculations in this paper. Li and Na atoms are bound on hexagonal ring and acetylenic ring included in T4,4,4-graphyne, with the average adsorption energy of 1.73 and 2.38 eV, respectively. Our calculations show that the maximum gravimetric density of H-2 uptake is 10.46 wt%, and an appropriate adsorption energy is reached. Moreover, by plotting charge density differences, it is found that the induced electric field between Li/Na and T4,4,4-graphyne can enhance the adsorption for hydrogen molecule. Furthermore, this complex is thermodynamic stable at room temperature, which is certificated by molecule dynamics simulation. Our results demonstrate that Li and Na co-decorated T4,4,4-graphyne is an alternative material for hydrogen storage. (c) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：8104 / 8112

页数：9

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