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

作者：Xiaodong Li, Li Li, Xiaohui Liu, Jiaqi Xu, Xingyuan Chu, Guangbo Chen, Dongqi Li, Mingchao Wang, Xia Wang, Naisa Chandrasekhar, Jing Gao, Yongfu Sun, Michaël Grätzel, Xinliang Feng · 发表于：Nature Communications · 年份：2025 · DOI：10.1038/s41467-025-61850-7 · 被引用次数：27 · 研究领域：CO2 Reduction Techniques and Catalysts、Advanced Photocatalysis Techniques、Carbon dioxide utilization in catalysis

Abstract Catalysts featuring multiple active sites hold significant potential for CO 2 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 2 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 2 ZnSnS 4 , 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 CO 2 conversion to multi-carbon products.