First-principles study of V-decorated porous graphene for hydrogen storage
Yuan, Lihua1,2; Wang, Daobin2; Gong, Jijun2; Zhang, Cairong1,2; Zhang, Liping2; Zhang, Meiling2,3; Wu, Xiaojuan1; Kang, Long1
2019-07
发表期刊CHEMICAL PHYSICS LETTERS
ISSN0009-2614
卷号726页码:57-61
摘要Hydrogen storage capacity on vanadium (V) decorated porous graphene (PG) has been studied using first-principles calculations. The results show, to avoid a tendency of clustering among V atoms, the maximum number of adsorbed V atoms is two for both sides of the PG unit cell, and four H-2 molecules can be adsorbed around each V atom. Furthermore, at 300 K and without external pressure, ab initio molecular-dynamics simulations results show that six H-2 molecules can be stably adsorbed on both sides of unit cell of PG decorated with V atoms with the gravimetric hydrogen storage capacity of 4.58 wt%.
关键词Porous graphene Hydrogen storage Ab initio MD First-principles
DOI10.1016/j.cplett.2019.04.026
收录类别SCI ; SCIE
语种英语
资助项目National Natural Science of Foundation of China[51562022]
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000466852600011
出版者ELSEVIER SCIENCE BV
EI入藏号20191606799746
EI主题词Hydrogen storage
EI分类号522 Gas Fuels - 761 Nanotechnology - 801.4 Physical Chemistry - 804 Chemical Products Generally - 921 Mathematics - 931.3 Atomic and Molecular Physics
引用统计
被引频次:24[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符https://ir.lut.edu.cn/handle/2XXMBERH/31753
专题省部共建有色金属先进加工与再利用国家重点实验室
理学院
通讯作者Yuan, Lihua
作者单位1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China;
2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China;
3.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 73000, Gansu, Peoples R China
第一作者单位省部共建有色金属先进加工与再利用国家重点实验室;  理学院
通讯作者单位省部共建有色金属先进加工与再利用国家重点实验室;  理学院
第一作者的第一单位省部共建有色金属先进加工与再利用国家重点实验室
推荐引用方式
GB/T 7714
Yuan, Lihua,Wang, Daobin,Gong, Jijun,et al. First-principles study of V-decorated porous graphene for hydrogen storage[J]. CHEMICAL PHYSICS LETTERS,2019,726:57-61.
APA Yuan, Lihua.,Wang, Daobin.,Gong, Jijun.,Zhang, Cairong.,Zhang, Liping.,...&Kang, Long.(2019).First-principles study of V-decorated porous graphene for hydrogen storage.CHEMICAL PHYSICS LETTERS,726,57-61.
MLA Yuan, Lihua,et al."First-principles study of V-decorated porous graphene for hydrogen storage".CHEMICAL PHYSICS LETTERS 726(2019):57-61.
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