Enhanced conversion of CO2 into C2H4 on single atom Cu-anchored graphitic carbon nitride: Synergistic diatomic active sites interaction,Journal of Colloid and Interface Science

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Enhanced conversion of CO2 into C2H4 on single atom Cu-anchored graphitic carbon nitride: Synergistic diatomic active sites interaction
Journal of Colloid and Interface Science ( IF 9.4 ) Pub Date : 2024-04-15 , DOI: 10.1016/j.jcis.2024.04.078
Fufa Yuan ₁ , Xin Wang ₁ , Tao Ma ₁ , Jianhua Fan ₁ , Xiaoyong Lai ₁ , Yingtao Liu ₁

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Single atom metal–nitrogen–carbon materials have emerged as remarkably potent catalysts, demonstrating unprecedented potential for the photo-driven reduction of CO. Herein, a unique Cu@g-CN catalyst obtained by cooperation of single atom Cu and nitrogen-rich g-CN is proposed. The particular CuN diatomic active sites (DAS) in Cu@g-CN contribute to the formation of highly stable CuOCN adsorption, a key configuration for CO activation and CC coupling. The synergistic diatomic active sites interaction is found responsible for the efficient photoreduction of CO to CH which has been demonstrated in our Gibbs free energy calculation and COHP analysis. The CO activation mechanism was studied, the charge density difference and DOS analysis show that the low oxidation state Cu atom significantly affects the electronic structure of g-CN and then enhance the catalytic activity of CO hydrogenation.

中文翻译：

单原子铜锚定石墨氮化碳上 CO2 增强转化为 C2H4：协同双原子活性位点相互作用

单原子金属-氮-碳材料已成为非常有效的催化剂，展现出光驱动CO还原的前所未有的潜力。在此，通过单原子Cu和富氮g-CN的合作获得了一种独特的Cu@g-CN催化剂。提出CN。 Cu@g-CN 中特殊的 CuN 双原子活性位点 (DAS) 有助于形成高度稳定的 CuOCN 吸附，这是 CO 活化和 CC 偶联的关键配置。协同双原子活性位点相互作用被发现负责将 CO 有效光还原为 CH，这已在我们的吉布斯自由能计算和 COHP 分析中得到证明。研究了CO活化机理，电荷密度差和DOS分析表明，低氧化态Cu原子显着影响g-CN的电子结构，进而增强CO加氢的催化活性。

更新日期：2024-04-15

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