Conversion of carbon monoxide (CO) into ethanol has attracted significant interest due to ethanol can be used as alternative energy sources to satisfy the rising global energy demands and to solve the serious environmental problems, although it suffers from slow kinetics and low selectivity. Metal single-atom catalyst of Ni single atom supported on Mo₆S₈ (Ni-SA/Mo₆S₈) catalyst was developed for the exclusive conversion of CO into ethanol. Herein, ethanol synthesis on Ni-SA/Mo₆S₈ was systematically investigated using density functional theory (DFT) and microkinetic modeling. The adsorption situations and the reaction routes for ethanol reactions on Ni-SA/Mo₆S₈ were clarified. Interestingly, the selectivity to ethanol is controlled by CH₃ formation and CC bond formation between CH₃ species and CHO. Our results indicated that Ni-SA/Mo₆S₈ increases the stability of the reaction intermediates, and CH₃ is the most favorable formed by CH₃OH dissociation. Then CHO insertion into CH₃ to form CH₃CHO^* is spontaneous, which suggested that the formation of ethanol is the most favorable on the Ni-SA/Mo₆S₈ catalyst. The BEP relationships of five different types of bonds in ethanol synthesis identified CO bond scission does not readily occur compared to the other four types of bonds, the formation of CH, OH, and CC bonds are easy to occur. Microkinetic modeling also confirmed Ni-SA/Mo₆S₈ shows extremely activity and selectivity for ethanol formation. We hope our study can provide the basis to understand and develop single-atom catalysis for ethanol synthesis.

一氧化碳（CO）转化为乙醇引起了广泛的兴趣，因为乙醇可以用作替代能源，以满足不断增长的全球能源需求并解决严重的环境问题，尽管乙醇动力学缓慢且选择性低。开发了负载在Mo ₆ S ₈（Ni-SA / Mo ₆ S ₈）催化剂上的Ni单原子金属单原子催化剂，用于将CO独家转化为乙醇。本文中，使用密度泛函理论（DFT）和微动力学模型系统地研究了Ni-SA / Mo ₆ S ₈上的乙醇合成。Ni-SA / Mo ₆上乙醇反应的吸附情况和反应路线澄清了S ₈。有趣的是，乙醇的选择性是由控制CH ₃形成和C CH C之间键的形成₃种和CHO。我们的结果表明，Ni-SA / Mo ₆ S ₈增加了反应中间体的稳定性，而CH ₃是通过CH ₃ OH分解最有利的形式。然后自发地将CHO插入CH ₃形成CH ₃ CHO ^*，这表明乙醇的形成对Ni-SA / Mo ₆ S ₈最为有利。催化剂。与其他四种类型的键相比，乙醇合成中五种不同类型的键的BEP关系确定了不容易发生C O键断裂，而C H，OH和C C键的形成则容易发生。微动力学模型还证实了Ni-SA / Mo ₆ S ₈对乙醇形成具有极高的活性和选择性。我们希望我们的研究可以为理解和发展单原子催化乙醇合成提供基础。