南方科技大学知识苑(SUSTech KC): Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride

题名	Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride
作者	Kang，Jia Xin 1; Harrath，Karim 2; Chen，Xuenian 1,3
通讯作者	Chen，Xuenian
发表日期	2021-06-01
DOI	10.1007/s00214-021-02784-3
发表期刊	THEORETICAL CHEMISTRY ACCOUNTS 影响因子和分区
ISSN	1432-881X
EISSN	1432-2234
卷号	140 期号:6
摘要	Hexagonal boron nitride (h-BN) is considered a potential hydrogen storage material. We report the h-BN bilayer hydrogen storage capacity in the present work, using dispersion-corrected density functional theory (DFT-D3) calculations. The pressure effect was also investigated. We find that the optimum interlayer distance (ILD) is 7.00 Å which the hydrogen gravimetric storage capacity could achieve 3.04 wt%. Considering the pressure effect, the bilayer h-BN can absorb up to 14 and 15 hydrogen molecules at 35 and 70 MPa, respectively, with an average absorption energy of −0.12 and −0.11 eV/H. The corresponding H capacities are 5.98 wt% and 6.29 wt%, respectively. We believe that these findings provide insights to improve and design hydrogen storage material based on Hexagonal boron nitride.
关键词	Hexagonal boron nitride High pressure Hydrogen storage Physical adsorption
相关链接	[Scopus记录]
收录类别	SCI
语种	英语
学校署名	其他
资助项目	National Natural Science Foundation of China["U1804253",21771057]
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
WOS记录号	WOS:000695938100002
出版者	SPRINGER
ESI学科分类	CHEMISTRY
Scopus记录号	2-s2.0-85107019589
来源库	Scopus
引用统计	被引频次[WOS]：8
成果类型	期刊论文
条目标识符	http://sustech.caswiz.com/handle/2SGJ60CL/229541
专题	理学院_化学系
作者单位	1.Henan Key Laboratory of Boron Chemistry and Advanced Energy Materials,School of Chemistry and Chemical Engineering,Henan Normal University,Xinxiang,453007,China 2.Department of Chemistry,Southern University of Science and Technology,Shenzhen,518055,China 3.Green Catalysis Center and College of Chemistry,Zhengzhou University,Zhengzhou,450001,China
推荐引用方式 GB/T 7714	Kang，Jia Xin,Harrath，Karim,Chen，Xuenian. Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride[J]. THEORETICAL CHEMISTRY ACCOUNTS,2021,140(6).
APA	Kang，Jia Xin,Harrath，Karim,&Chen，Xuenian.(2021).Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride.THEORETICAL CHEMISTRY ACCOUNTS,140(6).
MLA	Kang，Jia Xin,et al."Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride".THEORETICAL CHEMISTRY ACCOUNTS 140.6(2021).