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<p>This study investigates the interaction of glycerol (GLY) with both bare and Bi-decorated <InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(\beta\)</EquationSource> <EquationSource Format="MATHML"><math> <mi>β</mi> </math></EquationSource> </InlineEquation>-NiOOH (001) surfaces, with the goal to understand the role Bi plays in enhancing the electrolytic glycerol electrooxidation reaction (GEOR). Density functional theory (DFT) calculations with Hubbard U and van der Waals corrections were employed to characterize the interaction between GLY and the surfaces. The analysis reveals that the adsorption behavior depends strongly on the orientation of GLY and the position of its hydroxyl groups relative to the surfaces. Among the possible configurations, the orientations that exhibited the most stable interactions with both surface types were identified. These insights provide a foundation for future work to advance the use of <InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(\beta\)</EquationSource> <EquationSource Format="MATHML"><math> <mi>β</mi> </math></EquationSource> </InlineEquation>-NiOOH-based materials as GEOR catalysts.</p>

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Computational study of glycerol adsorption on bare and Bi-decorated \(\beta\)-NiOOH

  • 期刊论文

  • 发表日期：

    2026年1月20日

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  • Shideh Ahmadi,
  • Danica Wall,
  • Rachel S. Korchinsky,
  • Nicholas J. Mosey

摘要

This study investigates the interaction of glycerol (GLY) with both bare and Bi-decorated \(\beta\) β -NiOOH (001) surfaces, with the goal to understand the role Bi plays in enhancing the electrolytic glycerol electrooxidation reaction (GEOR). Density functional theory (DFT) calculations with Hubbard U and van der Waals corrections were employed to characterize the interaction between GLY and the surfaces. The analysis reveals that the adsorption behavior depends strongly on the orientation of GLY and the position of its hydroxyl groups relative to the surfaces. Among the possible configurations, the orientations that exhibited the most stable interactions with both surface types were identified. These insights provide a foundation for future work to advance the use of \(\beta\) β -NiOOH-based materials as GEOR catalysts.