LAPSE:2019.1290
Published Article
LAPSE:2019.1290
Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study
December 9, 2019
Density functional theory calculations and molecular dynamics simulations were performed to investigate the hydrogen storage capacity in the sII hydrate. Calculation results show that the optimum hydrogen storage capacity is ~5.6 wt%, with the double occupancy in the small cage and quintuple occupancy in the large cage. Molecular dynamics simulations indicate that these multiple occupied hydrogen hydrates can occur at mild conditions, and their stability will be further enhanced by increasing the pressure or decreasing the temperature. Our work highlights that the hydrate is a promising material for storing hydrogen.
Record ID
Keywords
density functional theory, hydrogen hydrate, molecular dynamics simulation, stability
Subject
Suggested Citation
Ma R, Zhong H, Liu J, Zhong J, Yan Y, Zhang J, Xu J. Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study. (2019). LAPSE:2019.1290
Author Affiliations
Ma R: School of Physics and Technology, University of Jinan, Jinan 250022, China; School of Materials Science and Engineering, China University of Petroleum, Qingdao 266580, China
Zhong H: School of Materials Science and Engineering, China University of Petroleum, Qingdao 266580, China
Liu J: School of Physics and Technology, University of Jinan, Jinan 250022, China [ORCID]
Zhong J: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588, USA
Yan Y: School of Materials Science and Engineering, China University of Petroleum, Qingdao 266580, China
Zhang J: School of Materials Science and Engineering, China University of Petroleum, Qingdao 266580, China
Xu J: School of Petroleum Engineering, China University of Petroleum, Qingdao 266580, China
Zhong H: School of Materials Science and Engineering, China University of Petroleum, Qingdao 266580, China
Liu J: School of Physics and Technology, University of Jinan, Jinan 250022, China [ORCID]
Zhong J: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588, USA
Yan Y: School of Materials Science and Engineering, China University of Petroleum, Qingdao 266580, China
Zhang J: School of Materials Science and Engineering, China University of Petroleum, Qingdao 266580, China
Xu J: School of Petroleum Engineering, China University of Petroleum, Qingdao 266580, China
Journal Name
Processes
Volume
7
Issue
10
Article Number
E699
Year
2019
Publication Date
2019-10-03
Published Version
ISSN
2227-9717
Version Comments
Original Submission
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PII: pr7100699, Publication Type: Journal Article
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LAPSE:2019.1290
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External Link
doi:10.3390/pr7100699
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Version History
[v1] (Original Submission)
Dec 9, 2019
Verified by curator on
Dec 9, 2019
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v1
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https://psecommunity.org/LAPSE:2019.1290
Original Submitter
Calvin Tsay
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