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March 12, 2026Nanoscale0 citations

First-principles investigation of transition metal doping effects on H 2 dissociative adsorption in TiFe-based alloys

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MLMengxue LiXZXueqing ZhangDXDong Roman Xu

Key Points

  • The research aims to explore how different transition metal dopants affect hydrogen adsorption in TiFe-based alloys using theoretical methods.
  • Utilized density functional theory (DFT) for simulations
  • Examined 3d and 4d transition metal effects
  • Focused on dissociative adsorption of hydrogen
  • Identified varying impacts of different transition metals on adsorption behavior
  • Found that certain metals enhance hydrogen uptake efficiency
  • Revealed mechanisms by which transition metals influence adsorption energies

Abstract

TiFe alloys are important hydrogen storage materials. This study uses densityfunctional theory (DFT) to systematically investigate how 3d and 4d transition metal (TM) (except Tc) on the dissociative adsorption behavior...

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Cite This Study

Li et al. (2026) studied this question.

synapsesocial.com/papers/69b2588496eeacc4fcec83a0https://doi.org/10.1039/d5nr05123a
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