First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene

doi:10.1016/j.apsusc.2016.12.054

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	First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene
	Yuan, Lihua 1,2; Chen, Yuhong 1,2; Kang, Long 1; Zhang, Cairong 1,2; Wang, Daobin 2; Wang, Chunni 2; Zhang, Meiling 2,3; Wu, Xiaojuan 1
刊名	APPLIED SURFACE SCIENCE
	2017-03-31
卷号	399 页码:463-468
关键词	Porous graphene Hydrogen storage Yttrium decorated porous graphene First-principles
ISSN号	0169-4332
DOI	10.1016/j.apsusc.2016.12.054
英文摘要	Based on first-principles method, the electron structure of porous graphene (PG) and adsorption ability of H-2 molecular on Y-decorated porous graphene are investigated using CASTEP code. It is found that the bridge of C-C bond which connects two C hexagons is favorable site for a Y atom adsorbed on the single side of PG, and six H-2 molecules can be absorbed around a Y atom with average adsorption energy of -0.297 eV/H-2 computed by GGA-PBE functional. Though two Y atoms can be stably adsorbed on the same side of one unit cell of PG, there isn't sufficient space for H-2 absorbing around each Y atom. To improve capability of hydrogen storage, the unit cell of PG with single side should only contain one Y atom. For the case of double side of porous graphene, two Y atoms are preferably located above the center of the different C hexagon. Fourteen H-2 molecules can be absorbed on both sides of PG, and the gravimetric hydrogen storage capacity is 7.87 wt.% with the average adsorption energy of -0.23 eV/H-2. (C) 2016 Elsevier B.V. All rights reserved.
资助项目	National Natural Science of Foundation of China[11365014][61367007][51562022]
WOS研究方向	Chemistry ; Materials Science ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000393001700054
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/33326]
专题	理学院省部共建有色金属先进加工与再利用国家重点实验室
通讯作者	Yuan, Lihua; Chen, Yuhong
作者单位	1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China 3.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou, Peoples R China
推荐引用方式 GB/T 7714	Yuan, Lihua,Chen, Yuhong,Kang, Long,et al. First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene[J]. APPLIED SURFACE SCIENCE,2017,399:463-468.
APA	Yuan, Lihua.,Chen, Yuhong.,Kang, Long.,Zhang, Cairong.,Wang, Daobin.,...&Wu, Xiaojuan.(2017).First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene.APPLIED SURFACE SCIENCE,399,463-468.
MLA	Yuan, Lihua,et al."First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene".APPLIED SURFACE SCIENCE 399(2017):463-468.