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Lithium decorated C3N as high capacity reversible hydrogen storage material: Insights from density functional theory simulations
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  • Xinhui Zhang,
  • Jinbo Hao,
  • Gao Shuli,
  • Liyuan Wu,
  • Ge Wu,
  • Feng Chen,
  • Le Gao,
  • Pengfei Lu
Xinhui Zhang
Xi'an University of Architecture and Technology

Corresponding Author:[email protected]

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Jinbo Hao
Xi'an University of Architecture and Technology
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Gao Shuli
Xi'an University of Architecture and Technology
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Liyuan Wu
Institute of High Energy Physics Chinese Academy of Sciences
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Ge Wu
Xi'an University of Architecture and Technology
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Feng Chen
Xi'an University of Architecture and Technology
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Le Gao
Xi'an University of Architecture and Technology
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Pengfei Lu
Beijing University of Posts and Telecommunications
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Abstract

Lithium-decorated (Li-decorated) C3N has been investigated as a potential material for high capacity reversible hydrogen storage. The energetic stability, dynamical stability and thermal stability were studied, indicating that C3N is energetically stable, imaginary frequencies are not found from the result of phonon spectrum calculation, and the free energy vibrates slightly around -64.63 eV during the 5000 fs period and no structure reconstruction. Electronic properties showed the band gaps are 0.39 eV and 1.12 eV, via PBE and HSE calculations, respectively. The four probable Li-adsorbed sites were calculated, indicating that the hollow site above the center of a hexagon ring HC site is the most likely site to absorb Li atom. Hydrogen molecules were added one by one to research the maximum hydrogen gravimetric density. Each Li atom can attach 10 hydrogen molecules within the range of physical adsorption processes (-0.1 ~ -0.4 eV/H2) and the hydrogen storage capacity can reach 8.81 wt%. Li-decorated C3N shows the greatest potential for on-board reversible solid-state hydrogen molecule storage application.
16 Apr 2022Submitted to International Journal of Quantum Chemistry
20 Apr 2022Submission Checks Completed
20 Apr 2022Assigned to Editor
19 May 2022Reviewer(s) Assigned
02 Jun 2022Review(s) Completed, Editorial Evaluation Pending
06 Jun 2022Editorial Decision: Revise Minor
15 Jun 20221st Revision Received
16 Jun 2022Submission Checks Completed
16 Jun 2022Assigned to Editor
16 Jun 2022Reviewer(s) Assigned
29 Jun 2022Review(s) Completed, Editorial Evaluation Pending
29 Jun 2022Editorial Decision: Revise Minor
07 Jul 20222nd Revision Received
08 Jul 2022Submission Checks Completed
08 Jul 2022Assigned to Editor
08 Jul 2022Reviewer(s) Assigned
28 Jul 2022Review(s) Completed, Editorial Evaluation Pending
28 Jul 2022Editorial Decision: Accept