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题名: First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene
作者: Yuan, LH; Chen, YH; Kang, L; Zhang, CR; Wang, DB; Wang, CN; Zhang, ML; Wu, XJ
收录类别: SCIE
出版日期: 2017-03-31
刊名: APPLIED SURFACE SCIENCE
卷号: 399, 页码:463-468
出版者: ELSEVIER
出版地: AMSTERDAM
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.
关键词: Porous graphene ; Hydrogen storage ; Yttrium decorated porous graphene ; First-principles
作者部门: [Yuan, Lihua ; Chen, Yuhong ; Kang, Long ; Zhang, Cairong ; Wu, Xiaojuan] Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China ; [Yuan, Lihua ; Chen, Yuhong ; Zhang, Cairong ; Wang, Daobin ; Wang, Chunni ; Zhang, Meiling] Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China ; [Zhang, Meiling] Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou, Peoples R China
通讯作者: Yuan, LH ; Chen, YH (reprint author), Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China.
学科分类: Chemistry; Materials Science; Physics
文章类型: Article
所属项目编号: National Natural Science of Foundation of China [11365014, 61367007, 51562022]
所属项目名称: 国家自然科学基金项目
项目资助者: NSFC
语种: 英语
DOI: 10.1016/j.apsusc.2016.12.054
ISSN号: 0169-4332
WOS记录号: WOS:000393001700054
IR记录号: WOS:000393001700054
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内容类型: 期刊论文
URI标识: http://ir.lzu.edu.cn/handle/262010/189192
Appears in Collections:核科学与技术学院_期刊论文

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Recommended Citation:
Yuan, LH,Chen, YH,Kang, L,et al. First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene[J]. APPLIED SURFACE SCIENCE,2017,399:463-468.
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