Li-Decorated (12)-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study

doi:10.3390/ma10121399

CORC > 兰州理工大学 > 兰州理工大学 > 理学院

	Li-Decorated (12)-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study
	Liu, Tingting 2,3; Chen, Yuhong 2,3; Wang, Haifeng 1; Zhang, Meiling 3,4; Yuan, Lihua 3; Zhang, Cairong 2,3
刊名	MATERIALS
	2017-12
卷号	10 期号:12
关键词	(12)-borophene Li-decorated hydrogen storage first-principles calculations
ISSN号	1996-1944
DOI	10.3390/ma10121399
英文摘要	The hydrogen storage properties of pristine (12)-borophene and Li-decorated (12)-borophene are systemically investigated by means of first-principles calculations based on density functional theory. The adsorption sites, adsorption energies, electronic structures, and hydrogen storage performance of pristine (12)-borophene/H-2 and Li-(12)-borophene/H-2 systems are discussed in detail. The results show that H-2 is dissociated into Two H atoms that are then chemisorbed on (12)-borophene via strong covalent bonds. Then, we use Li atom to improve the hydrogen storage performance and modify the hydrogen storage capacity of (12)-borophene. Our numerical calculation shows that Li-(12)-borophene system can adsorb up to 7 H-2 molecules; while 2Li-(12)-borophene system can adsorb up to 14 H-2 molecules and the hydrogen storage capacity up to 10.85 wt %.
WOS研究方向	Materials Science
语种	英语
出版者	MDPI AG
WOS记录号	WOS:000419207800059
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/33005]
专题	理学院兰州理工大学
作者单位	1.Shihezi Univ, Dept Phys, Coll Sci, Xinjiang 832003, Peoples R China; 2.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling No Ferrous Met, Lanzhou 730050, Gansu, Peoples R China; 3.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China; 4.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Liu, Tingting,Chen, Yuhong,Wang, Haifeng,et al. Li-Decorated (12)-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study[J]. MATERIALS,2017,10(12).
APA	Liu, Tingting,Chen, Yuhong,Wang, Haifeng,Zhang, Meiling,Yuan, Lihua,&Zhang, Cairong.(2017).Li-Decorated (12)-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study.MATERIALS,10(12).
MLA	Liu, Tingting,et al."Li-Decorated (12)-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study".MATERIALS 10.12(2017).