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April 26, 2026Physical Chemistry Chemical Physics2 citations

Cu-Induced Activation of Borophene for Efficient Hydrogen Storage: A Combined DFT and AIMD Investigation

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RTRavi TrivediSRSmita RautBNBalasaheb J. Nagare

Key Points

  • This investigation aims to understand how copper enhances hydrogen storage on borophene.
  • Utilized first-principles calculations to evaluate hydrogen adsorption properties.
  • Conducted ab initio molecular dynamics simulations for dynamic interactions.
  • Compared pristine borophene with borophene supported by Cu(111).
  • Pristine β12 borophene showed lower hydrogen adsorption capacity.
  • Cu(111) supported borophene significantly improved hydrogen binding energy.
  • Findings suggest potential efficiency gains in hydrogen storage applications.

Abstract

Using first-principles calculations and ab initio molecular dynamics, we studied hydrogen adsorption on pristine borophene and on borophene supported by a Cu(111) surface. Pristine β 12 borophene was found to...

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Cite This Study

Trivedi et al. (2026) studied this question.

synapsesocial.com/papers/69edac074a46254e215b3d37https://doi.org/10.1039/d6cp00021e
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