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Ab initio study of the molecular hydrogen occupancy in pure H-2 and binary H-2-THF clathrate hydrates
Liu, Jinxiang1,2,3; Hou, Jian3; Xu, Jiafang3; Liu, Haiying1; Chen, Gang1; Zhang, Jun4
2017-07-06
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume42Issue:27Pages:17136-17143
AbstractThe hydrogen storage capacity in the clathrate hydrate was studied by ab initio calculations and ab initio molecular dynamics simulations. Thermodynamic and kinetic analysis shows that the cage occupancy in small and large cages is affected by each other, and THF has a stabilization effect on the hydrate structure. For pure H-2 hydrates, small cages can be occupied by single H-2 molecule or double H-2 molecules, while the corresponding occupancy in large cages is four or three H-2 molecules, resulting in a hydrogen storage capacity of similar to 3.8 wt% and similar to 4.4 wt%, respectively. For binary H-2-THF hydrates, small cages are likely to be singly occupied with H-2, but large cages can simultaneously accommodate one H-2 molecule and one THF molecule. The hydrogen storage capacity falls in between similar to 1.6 wt% and similar to 3.8 wt%. This study highlights the importance of the clathrate hydrates as a hydrogen storage material and also is helpful to understand the controversy about the hydrogen storage capacity in the clathrate structure. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
SubtypeArticle
KeywordHydrogen Hydrate Cage Occupancy Stability Ab Initio Study
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1016/j.ijhydene.2017.06.025
WOS Subject ExtendedChemistry ; Electrochemistry ; Energy & Fuels
WOS KeywordGAS HYDRATE ; THERMODYNAMIC STABILITY ; STORAGE CAPACITY ; SIMULATIONS ; DYNAMICS ; TETRAHYDROFURAN ; CLUSTERS ; DENSITY ; ENERGY ; STATE
Indexed BySCI
Language英语
Funding OrganizationNational Natural Science Foundation of China(11504133 ; Postdoctoral Application Research Project of Qingdao(2016216) ; National Science Foundation for Distinguished Young Scholars(51625403) ; Key Laboratory of Gas Hydrate, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences(Y707kg1001) ; 11374128)
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS IDWOS:000406725500023
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.giec.ac.cn/handle/344007/16286
Collection中国科学院广州能源研究所
Affiliation1.Univ Jinan, Sch Phys & Technol, Jinan 250022, Shandong, Peoples R China
2.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China
3.China Univ Petr, Sch Petr Engn, Qingdao 266580, Peoples R China
4.China Univ Petr, Coll Sci, Qingdao 266580, Peoples R China
Recommended Citation
GB/T 7714
Liu, Jinxiang,Hou, Jian,Xu, Jiafang,et al. Ab initio study of the molecular hydrogen occupancy in pure H-2 and binary H-2-THF clathrate hydrates[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2017,42(27):17136-17143.
APA Liu, Jinxiang,Hou, Jian,Xu, Jiafang,Liu, Haiying,Chen, Gang,&Zhang, Jun.(2017).Ab initio study of the molecular hydrogen occupancy in pure H-2 and binary H-2-THF clathrate hydrates.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,42(27),17136-17143.
MLA Liu, Jinxiang,et al."Ab initio study of the molecular hydrogen occupancy in pure H-2 and binary H-2-THF clathrate hydrates".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 42.27(2017):17136-17143.
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