Ab initio study of the molecular hydrogen occupancy in pure H-2 and binary H-2-THF clathrate hydrates

doi:10.1016/j.ijhydene.2017.06.025

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	Ab initio study of the molecular hydrogen occupancy in pure H-2 and binary H-2-THF clathrate hydrates
	Liu, Jinxiang 1,2,3; Hou, Jian 3; Xu, Jiafang 3; Liu, Haiying 1; Chen, Gang 1; Zhang, Jun 4
刊名	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
	2017-07-06
卷号	42 期号:27 页码:17136-17143
关键词	Hydrogen Hydrate Cage Occupancy Stability Ab Initio Study
DOI	10.1016/j.ijhydene.2017.06.025
文献子类	Article
英文摘要	The 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.
WOS关键词	GAS HYDRATE ; THERMODYNAMIC STABILITY ; STORAGE CAPACITY ; SIMULATIONS ; DYNAMICS ; TETRAHYDROFURAN ; CLUSTERS ; DENSITY ; ENERGY ; STATE
语种	英语
WOS记录号	WOS:000406725500023
资助机构	National 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)
内容类型	期刊论文
源URL	[http://ir.giec.ac.cn/handle/344007/16286]
专题	中国科学院广州能源研究所
作者单位	1.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
推荐引用方式 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.