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Reversible hydrogen storage behaviors of Ti 2 N MXenes predicted by first-principles calculations

Li, Yameng ; Guo, Yongliang ; Chen, Wangao ; Jiao, Zhaoyong ; Ma, Shuhong

Journal of Materials Science, 2019, Vol.54(1), pp.493-505 [Tạp chí có phản biện]

ISSN: 0022-2461 ; E-ISSN: 1573-4803 ; DOI: 10.1007/s10853-018-2854-7

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  • Nhan đề:
    Reversible hydrogen storage behaviors of Ti 2 N MXenes predicted by first-principles calculations
  • Tác giả: Li, Yameng ; Guo, Yongliang ; Chen, Wangao ; Jiao, Zhaoyong ; Ma, Shuhong
  • Chủ đề: Materials Science ; Materials Science, General ; Characterization and Evaluation of Materials ; Polymer Sciences ; Continuum Mechanics and Mechanics of Materials ; Crystallography and Scattering Methods ; Classical Mechanics ; Engineering
  • Là 1 phần của: Journal of Materials Science, 2019, Vol.54(1), pp.493-505
  • Mô tả: The hydrogen storage behaviors of the nitride-based MXenes Ti 2 N have been investigated by performing density functional calculations. It is observed that H 2 -molecules could be adsorbed on and desorbed from Ti 2 N monolayer with suitable adsorption strength under ambient conditions. Moreover, the stability and hydrogen adsorption behaviors are analyzed by computing adsorption energy, charge population and ab initio molecular dynamic simulations. The Kubas-type interaction of the H 2 -molecules with Ti 2 N monolayer is investigated according to the charge transfer and electronic projected density of states. Specifically, it is found that the maximum hydrogen storage capacity of Ti 2 N reaches up to 8.555 wt%, in which the reversible hydrogen storage capacity is of 3.422 wt%. In addition, OH-group-decorated Ti 2 N has great advantages on hydrogen storage, and the reversible hydrogen storage capacity is of 2.656 wt%. Therefore, the 2D Ti 2 N MXenes are expected for a potential candidate as reversible hydrogen storage materials under ambient conditions.
  • Ngôn ngữ: English
  • Số nhận dạng: ISSN: 0022-2461 ; E-ISSN: 1573-4803 ; DOI: 10.1007/s10853-018-2854-7

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