Lanzhou University of Technology Institutional Repository (LUT_IR)
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 |
ISSN | 0009-2614 |
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 |
DOI | 10.1016/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 | |
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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