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<p>Single atom catalysts have garnered significant attention lately for their enhanced activity and selectivity towards CO<sub>2</sub> reduction reaction. Nevertheless, the role of varying dopant concentration of the support on a catalyst’s activity, stability and selectivity, although pivotal for the design and development of an efficient catalyst, still remains insufficiently understood. Employing first-principles calculations based on density functional theory, this work explores the role of dopant concentration on the stability, selectivity and activity of transition metal single atom catalysts. Considering four representative single atom catalysts on Boron doped graphene support, our results indicated that higher boron concentration enhances the SACs’ stability, albeit weakens CO<sub>2</sub> adsorption. All the catalyst candidates considered in this study, except Mo@B<sub>1</sub>–Gr, Ru@B<sub>3</sub>–Gr, and Pt@B<sub>3</sub>–Gr, showed strong CO<sub>2</sub>RR selectivity. Notably, Os@B<sub>1</sub>–Gr reduces CO<sub>2</sub> to CH<sub>4</sub> with − 0.44&#xa0;V of U<sub>L</sub>. The observed variation in SACs’ stability and activity is finally attributed to the charge redistribution and varied metal adsorbates hybridization causing significant alterations in the electronic structures of the systems considered.</p> Graphical Abstract <p></p>

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A First-Principles Study on the Catalytic Reduction of CO2 to CH4 on Boron Doped Graphene: Role of B-Concentration

  • 期刊论文

  • 发表日期：

    2026年3月9日

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  • Sudatta Giri,
  • Claretraja Selvaraj,
  • Paawan Chandrakanth,
  • Gokula Krishnan Manikandan,
  • Devi Saraswathi Ravichandran,
  • Purushothaman Manivannan,
  • Debolina Misra

摘要

Single atom catalysts have garnered significant attention lately for their enhanced activity and selectivity towards CO2 reduction reaction. Nevertheless, the role of varying dopant concentration of the support on a catalyst’s activity, stability and selectivity, although pivotal for the design and development of an efficient catalyst, still remains insufficiently understood. Employing first-principles calculations based on density functional theory, this work explores the role of dopant concentration on the stability, selectivity and activity of transition metal single atom catalysts. Considering four representative single atom catalysts on Boron doped graphene support, our results indicated that higher boron concentration enhances the SACs’ stability, albeit weakens CO2 adsorption. All the catalyst candidates considered in this study, except Mo@B1–Gr, Ru@B3–Gr, and Pt@B3–Gr, showed strong CO2RR selectivity. Notably, Os@B1–Gr reduces CO2 to CH4 with − 0.44 V of UL. The observed variation in SACs’ stability and activity is finally attributed to the charge redistribution and varied metal adsorbates hybridization causing significant alterations in the electronic structures of the systems considered.

Graphical Abstract