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Open AccessArticle

Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study

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School of Physics and Technology, University of Jinan, Jinan 250022, China
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School of Materials Science and Engineering, China University of Petroleum, Qingdao 266580, China
3
Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588, USA
4
School of Petroleum Engineering, China University of Petroleum, Qingdao 266580, China
*
Authors to whom correspondence should be addressed.
Processes 2019, 7(10), 699; https://doi.org/10.3390/pr7100699
Received: 29 August 2019 / Revised: 18 September 2019 / Accepted: 30 September 2019 / Published: 3 October 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. View Full-Text
Keywords: hydrogen hydrate; stability; density functional theory; molecular dynamics simulation hydrogen hydrate; stability; density functional theory; molecular dynamics simulation
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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. Processes 2019, 7, 699.

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