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<p>We have investigated the ORR catalytic activity of halogen single-atom-doped graphene using first-principles methods. The single-vacancy halogen-doped graphene has a lower formation energy than double-vacancy doped graphene. The adsorbates primarily bind to the carbon atoms near the halogen atoms, with varying adsorption configurations. The ORR catalytic activity of halogen-doped graphene follows the order F&gt; Br&gt; Cl, which is consistent with experimental measurements. The superior ORR catalytic activity of Br-doped graphene compared to Cl is due to stronger adsorption of OOH, which reduces the Gibbs free energy for the hydrogenation of O<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="214_2025_3213_Article_IEq1.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>.</p>

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A first-principles study on the ORR catalytic activity of halogen-doped graphene substrates

  • 期刊论文

  • 发表日期：

    2025年6月12日

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  • Weiwei Shao,
  • Jinmin Guo,
  • Xiaoliang Zhang,
  • Bingling He,
  • Wei Song,
  • Qingling Meng,
  • Jinlong Wang,
  • Xiao-Chun Li

摘要

We have investigated the ORR catalytic activity of halogen single-atom-doped graphene using first-principles methods. The single-vacancy halogen-doped graphene has a lower formation energy than double-vacancy doped graphene. The adsorbates primarily bind to the carbon atoms near the halogen atoms, with varying adsorption configurations. The ORR catalytic activity of halogen-doped graphene follows the order F> Br> Cl, which is consistent with experimental measurements. The superior ORR catalytic activity of Br-doped graphene compared to Cl is due to stronger adsorption of OOH, which reduces the Gibbs free energy for the hydrogenation of O \(_2\) 2 .