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A Computational study of MgmHn nanoclusters with n:m ≥ 2:1 for efficient hydrogen storage
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  • Dongjie Shi,
  • Youxuan Ni,
  • Geng Li,
  • Zhenhua Yan,
  • Qing Zhao,
  • Weiwei Xie,
  • Jun Chen
Dongjie Shi
Institute of Applied Chemistry
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Youxuan Ni
Institute of Applied Chemistry
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Geng Li
Institute of Applied Chemistry
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Zhenhua Yan
Institute of Applied Chemistry
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Qing Zhao
Institute of Applied Chemistry
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Weiwei Xie
Institute of Applied Chemistry
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Jun Chen
Institute of Applied Chemistry
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Abstract

Magnesium-based hydrogen storage material (MgH2) has attracted much attention due to its high hydrogen storage density (7.6 wt%). However, the high hydrogen dissociation enthalpy and slow hydrogen dissociation rate in bulk Mg hinder its wide application in the efficient hydrogen storage. In the present work, we study the hydrogen adsorption and desorption reactions of MgmHn (m = 1-6) nanoclusters using density functional theory (DFT). From the global search for the configurations of MgmHn nanoclusters, we found not only stable saturated MgmHn (n = 2m) nanoclusters, but four hydrogen-enriched MgmHn (n:m>2:1) nanoclusters, Mg3H7, Mg4H9, Mg5H11, Mg6H13, with the hydrogen storage density higher than 8.3 wt%. The electronic-structure calculations indicate that the stability of the hydrogen-enriched cluster gets relatively higher for larger nanocluster. The ab initio dynamics simulations shows that all hydrogen-enriched clusters have very fast hydrogen dissociation rates, which is promising for the hydrogen dissociation at ambient temperature and pressure. This work provides insights into the hydrogen storage mechanism of nano-magnesium materials.
15 Jun 2022Submitted to International Journal of Quantum Chemistry
15 Jun 2022Submission Checks Completed
15 Jun 2022Assigned to Editor
14 Jul 2022Reviewer(s) Assigned
23 Jul 2022Review(s) Completed, Editorial Evaluation Pending
25 Jul 2022Editorial Decision: Revise Major
07 Sep 20221st Revision Received
14 Sep 2022Submission Checks Completed
14 Sep 2022Assigned to Editor
14 Sep 2022Reviewer(s) Assigned