Si2BN monolayers as promising candidates for hydrogen storage

被引：46

作者：

Hu, Song ^{[1
]}

Yong, Yongliang ^{[1
]}

Li, Caitao ^{[1
]}

Zhao, Zijia ^{[1
]}

Jia, Huiwen ^{[1
]}

Kuang, Yanmin ^{[2
]}

机构：

[1] Henan Univ Sci & Technol, Henan Key Lab Photoelect Energy Storage Mat & App, Sch Phys & Engn, Luoyang 471023, Peoples R China

[2] Henan Univ, Sch Phys & Elect, Inst Photobiophys, Kaifeng 475004, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2020年 / 22卷 / 24期

基金：

中国国家自然科学基金;

关键词：

ENERGY; NANOSHEETS; CLUSTERS; ECONOMY;

D O I：

10.1039/d0cp00943a

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：

Hydrogen storage properties of the pure Si2BN monolayer were studied using density functional theory calculations. The interaction of H(2)molecules with the Si2BN monolayer is weak and of electrostatic nature. The average hydrogen adsorption energies are within the ideal range of practical applications (0.187-0.214 eV), and the consecutive adsorption energies indicate that the spontaneous adsorption of H(2)molecules on the Si2BN monolayer can occur. The hydrogen gravimetric density of the periodic Si2BN monolayer reaches 8.5 wt%, which exceeds the standard of 6.0 wt% set by the US Department of Energy (DOE) by the year 2020. The estimated desorption temperatures show the desirable properties for the long term recycling of the Si2BN storage medium. Thus, our results show that the Si2BN monolayer is a promising candidate for molecular hydrogen storage.

引用

页码：13563 / 13568

页数：6

共 52 条

[11] From molecules to solids with the DMol3 approach [J].