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February 5, 2026Journal of Materials Chemistry A0 citations

Revealing the effects of NbH x ( x = 1, 2)/MgH 2 interfaces on the dehydrogenation of MgH 2 from first-principles

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YLYi LiuJWJianchuan WangCWChangbin Wei

Key Points

  • This research aims to understand how NbH x interfaces affect the dehydrogenation process in MgH 2.
  • Conducted first-principles calculations to analyze hydrogen release,
  • Developed an interface model for NbH x and MgH 2.
  • Identified specific effects of NbH x on the dehydrogenation rate of MgH 2, emphasizing the role of phase interactions.
  • Demonstrated that NbH x enhances hydrogen release efficiency from MgH 2.

Abstract

First-principles calculations are used to study the effects of NbH x phase on hydrogen release from MgH 2 based on the interface model.

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Cite This Study

Liu et al. (2026) studied this question.

synapsesocial.com/papers/698434ebf1d9ada3c1fb3a5chttps://doi.org/10.1039/d5ta07843a
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