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A First-Principles Study on Titanium-Decorated Adsorbent for Hydrogen Storage

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  • Kai Ma

    (Department of Power Engineering, North China Electric Power University, Baoding 071003, China
    Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China
    Baoding Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China)

  • Erfei Lv

    (Department of Power Engineering, North China Electric Power University, Baoding 071003, China)

  • Di Zheng

    (Department of Power Engineering, North China Electric Power University, Baoding 071003, China)

  • Weichun Cui

    (Department of Law and Political Science, North China Electric Power University, Baoding 071003, China)

  • Shuai Dong

    (Department of Power Engineering, North China Electric Power University, Baoding 071003, China
    Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China
    Baoding Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China)

  • Weijie Yang

    (Department of Power Engineering, North China Electric Power University, Baoding 071003, China
    Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China
    Baoding Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China)

  • Zhengyang Gao

    (Department of Power Engineering, North China Electric Power University, Baoding 071003, China
    Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China
    Baoding Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China)

  • Yu Zhou

    (Department of Power Engineering, North China Electric Power University, Baoding 071003, China)

Abstract

Based on density functional theory calculation, we screened suitable Ti-decorated carbon-based hydrogen adsorbent structures. The adsorption characteristics and adsorption mechanism of hydrogen molecules on the adsorbent were also discussed. The results indicated that Ti-decorated double vacancy (2 × 2) graphene cells seem to be an efficient material for hydrogen storage. Ti atoms are stably embedded on the double vacancy sites above and below the graphene plane, with binding energy higher than the cohesive energy of Ti. For both sides of Ti-decorated double vacancy graphene, up to six H 2 molecules can be adsorbed around each Ti atom when the adsorption energy per molecule is −0.25 eV/H 2 , and the gravimetric hydrogen storage capacity is 6.67 wt.%. Partial density of states (PDOS) analysis showed that orbital hybridization occurs between the d orbital of the adsorbed Ti atom and p orbital of C atom in the graphene layer, while the bonding process is not obvious during hydrogen adsorption. We expect that Ti-decorated double vacancy graphene can be considered as a potential hydrogen storage medium under ambient conditions.

Suggested Citation

  • Kai Ma & Erfei Lv & Di Zheng & Weichun Cui & Shuai Dong & Weijie Yang & Zhengyang Gao & Yu Zhou, 2021. "A First-Principles Study on Titanium-Decorated Adsorbent for Hydrogen Storage," Energies, MDPI, vol. 14(20), pages 1-8, October.
    • Handle: RePEc:gam:jeners:v:14:y:2021:i:20:p:6845-:d:659987
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    References listed on IDEAS

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    1. A. C. Dillon & K. M. Jones & T. A. Bekkedahl & C. H. Kiang & D. S. Bethune & M. J. Heben, 1997. "Storage of hydrogen in single-walled carbon nanotubes," Nature, Nature, vol. 386(6623), pages 377-379, March.
    2. Louis Schlapbach & Andreas Züttel, 2001. "Hydrogen-storage materials for mobile applications," Nature, Nature, vol. 414(6861), pages 353-358, November.
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