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<p>Catalysts featuring multiple active sites hold significant potential for CO<sub>2</sub> photoconversion to multi-carbon products. However, multi-metal-site catalysts typically face challenges with low yields and selectivity for ethylene production, with a lack of definitive design guidelines. Here we show that Bader charge can serve as a critical descriptor for delineating the structure–activity relationship of kesterite-like nanosheets in the reduction of CO<sub>2</sub> to ethylene. We propose the Bader-Regulate-Performance principle — apposite Bader charge can provide a moderate energy barrier for intermediate adsorption and C-C coupling simultaneously, thus promoting the performance for ethylene generation. Among the predicted multi-metal-site nanosheets, the Cu<sub>2</sub>ZnSnS<sub>4</sub>, with the appropriate Bader charge, achieves a high ethylene yield of 25.16 µmol g<sup>−1</sup> h<sup>−1</sup> with electron selectivity of 72.4% under visible light irradiation, surpassing those of reported photocatalysts under similar catalytic conditions. Our findings provide crucial insights into the design of efficient catalysts for photocatalytic CO<sub>2</sub> conversion to multi-carbon products.</p>

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Designing multi-metal-site nanosheet catalysts for CO2 photoreduction to ethylene

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年7月15日

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  • Xiaodong Li,
  • Li Li,
  • Xiaohui Liu,
  • Jiaqi Xu,
  • Xingyuan Chu,
  • Guangbo Chen,
  • Dongqi Li,
  • Mingchao Wang,
  • Xia Wang,
  • Chandrasekhar Naisa,
  • Jing Gao,
  • Yongfu Sun,
  • Michael Grätzel,
  • Xinliang Feng

摘要

Catalysts featuring multiple active sites hold significant potential for CO2 photoconversion to multi-carbon products. However, multi-metal-site catalysts typically face challenges with low yields and selectivity for ethylene production, with a lack of definitive design guidelines. Here we show that Bader charge can serve as a critical descriptor for delineating the structure–activity relationship of kesterite-like nanosheets in the reduction of CO2 to ethylene. We propose the Bader-Regulate-Performance principle — apposite Bader charge can provide a moderate energy barrier for intermediate adsorption and C-C coupling simultaneously, thus promoting the performance for ethylene generation. Among the predicted multi-metal-site nanosheets, the Cu2ZnSnS4, with the appropriate Bader charge, achieves a high ethylene yield of 25.16 µmol g−1 h−1 with electron selectivity of 72.4% under visible light irradiation, surpassing those of reported photocatalysts under similar catalytic conditions. Our findings provide crucial insights into the design of efficient catalysts for photocatalytic CO2 conversion to multi-carbon products.