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First-principles studies in Mg-based hydrogen storage Materials: A review

Author

Listed:
  • Xie, XiuBo
  • Hou, Chuanxin
  • Chen, Chunguang
  • Sun, Xueqin
  • Pang, Yu
  • Zhang, Yuping
  • Yu, Ronghai
  • Wang, Bing
  • Du, Wei

Abstract

Hydrogen storage efficiency is essential for a booming clean hydrogen energy economy. Mg-based hydrogen storage materials have been intensively investigated due to their advantages of high theoretical storage capacity, satisfactory reversibility and natural abundance. However, the high thermal stability of Mg–H bonds leads to a high dehydrogenation temperature and sluggish kinetics. The construction of models for examining the interactions of hydrogen with Mg(MgH2) and the catalytic mechanism of catalyst additives is important. Therefore, this paper reviews recent advances in modelling and focuses on first-principles calculation applications in hydrogen adsorption, dissociation and diffusion energy calculations on Mg(0001) and high indexed Mg(101-3) surfaces with element doping, strain and alloy additives. The applications of first-principles calculations on the particle size and dehydrogenation of MgH2 are also reviewed.

Suggested Citation

  • Xie, XiuBo & Hou, Chuanxin & Chen, Chunguang & Sun, Xueqin & Pang, Yu & Zhang, Yuping & Yu, Ronghai & Wang, Bing & Du, Wei, 2020. "First-principles studies in Mg-based hydrogen storage Materials: A review," Energy, Elsevier, vol. 211(C).
    • Handle: RePEc:eee:energy:v:211:y:2020:i:c:s0360544220320661
    DOI: 10.1016/j.energy.2020.118959
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    References listed on IDEAS

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    1. El-Eskandarany, M. Sherif & Shaban, Ehab & Alsairafi, Ammar A., 2016. "Synergistic dosing effect of TiC/FeCr nanocatalysts on the hydrogenation/dehydrogenation kinetics of nanocrystalline MgH2 powders," Energy, Elsevier, vol. 104(C), pages 158-170.
    2. Liu, Jingjing & Cheng, Honghui & Han, Shumin & Liu, Hongfei & Huot, Jacques, 2020. "Hydrogen storage properties and cycling degradation of single-phase La0.60R0.15Mg0·25Ni3.45 alloys with A2B7-type superlattice structure," Energy, Elsevier, vol. 192(C).
    3. Chen, X.Y. & Chen, R.R. & Ding, X. & Fang, H.Z. & Li, X.Z. & Ding, H.S. & Su, Y.Q. & Guo, J.J. & Fu, H.Z., 2019. "Effect of phase formation on hydrogen storage properties in Ti-V-Mn alloys by zirconium substitution," Energy, Elsevier, vol. 166(C), pages 587-597.
    4. Zhang, J. & Yu, X.F. & Mao, C. & Long, C.G. & Chen, J. & Zhou, D.W., 2015. "Influences and mechanisms of graphene-doping on dehydrogenation properties of MgH2: Experimental and first-principles studies," Energy, Elsevier, vol. 89(C), pages 957-964.
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    Cited by:

    1. Yuchen Liu & Djafar Chabane & Omar Elkedim, 2021. "Intermetallic Compounds Synthesized by Mechanical Alloying for Solid-State Hydrogen Storage: A Review," Energies, MDPI, vol. 14(18), pages 1-22, September.
    2. Jiang, Wenbing & Sun, Peijie & Li, Peng & Zuo, Zhongqi & Huang, Yonghua, 2021. "Transient thermal behavior of multi-layer insulation coupled with vapor cooled shield used for liquid hydrogen storage tank," Energy, Elsevier, vol. 231(C).
    3. Zhang, J. & Yao, Y. & He, L. & Zhou, X.J. & Yu, L.P. & Lu, X.Z. & Peng, P., 2021. "Hydrogen storage properties and mechanisms of as-cast, homogenized and ECAP processed Mg98.5Y1Zn0.5 alloys containing LPSO phase," Energy, Elsevier, vol. 217(C).

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