A density functional theory and grand canonical Monte Carlo simulations study the hydrogen storage on the Li-decorated net-t

被引：6
|
作者：
Shi, Mingmin [1 ,2 ]
Wu, Qiang [3 ]
Huang, Xin [3 ]
Meng, Zhaoshun [3 ]
Wang, Yunhui [3 ]
Yang, Zhihong [3 ]
Hu, Jing [3 ]
Xu, Yi [3 ]
Zhao, Huaihong [3 ]
Yan, Gang [3 ]
机构：
[1] Nanjing Univ Posts & Telecommun, Coll Elect & Opt Engn, Nanjing 210023, Peoples R China
[2] Nanjing Univ Posts & Telecommun, Coll Microelect, Nanjing 210023, Peoples R China
[3] Nanjing Univ Posts & Telecommun, Sch Sci, Informat Phys Res Ctr, New Energy Technol Engn Lab Jiangsu Prov, Nanjing 210023, Peoples R China
来源：
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2021年 / 46卷 / 42期
基金：
中国国家自然科学基金;
关键词：
Hydrogen storage; First-principles calculations; Net-< sub >< em > T <; em ><; sub >; GCMC simulations; ADSORPTION; GRAPHYNE; CAPACITY;
D O I：
10.1016/j.ijhydene.2021.04.027
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 find ideal hydrogen storage media, hydrogen storage performance of Li decorated net-t has been investigated by first-principles calculations. Maximum 6 Li atoms are adsorbed on net-t, with the average binding energy of 2.15 eV for per Li atom. Based on 6Li-decorated net-t, up to twenty H2 molecules are adsorbed, with a high H2 storage capacity of 12.52 wt% and an appropriate adsorption energy of 0.21 eV/H2. Finally, H2 uptake performance is measured by GCMC simulations. Our results suggest that Li-decorated net-T may be a promising hydrogen storage medium under realistic conditions. (c) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：21965 / 21972
页数：8
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