To reveal the regulating mechanism of Cu-Co bimetallic catalyst for the conversion of syngas, several Cu-Co bimetallic sites are built to investigate their impacts on the key elementary steps involved in the higher alcohols synthesis using the DFT method. Species are categorized into three types to discuss the adsorption behaviors of them, i.e., CH_x (x = 0–3), CH_xO (x = 1–3), and CH_xCO (x = 1–3). The concept of Bond Order (BO) is used to correlate binding energies (BEs). Hydrogenation of CH_xO (x = 0–2), CO insertion into CH_x (x = 1–3) and CH_xO (x = 1–3) decomposition are considered as the key elementary steps in the work and investigated on all metallic (Cu9) and bimetallic surfaces ([email protected], [email protected], [email protected]_2, [email protected]). Then, detailed reaction network are investigated on the three different types of bimetallic site, [email protected], [email protected] and [email protected] Catalytic properties of [email protected], [email protected] and [email protected] are discussed and compared, and mechanism that bimetallic site control the pathway is illustrated.

Furthermore, effects of sublayers are illustrated by comparing the results of two pairs of surface sites, Cu9 and [email protected], [email protected] and [email protected]_2, where the surface composition are the same but sublayer compositions are entirely different.

为了揭示Cu-Co双金属催化剂对合成气转化的调节机理，建立了几个Cu-Co双金属位点以研究其对使用DFT法合成高级醇的关键基本步骤的影响。物种分为三种类型以讨论它们的吸附行为，即CH _x（x = 0-3），CH _x O（x = 1-3）和CH _x CO（x = 1-3）。键序（BO）的概念用于关联结合能（BE）。CH _x O（x = 0–2），CO插入CH _x（x = 1-3）和CH _x的氢化O（x = 1-3）分解被认为是工作中的关键基本步骤，并在所有金属（Cu9）和双金属表面（[受电子邮件保护]，[受电子邮件保护]，[受电子邮件保护] _2，[受电子邮件保护]上进行了研究） ]）。然后，研究了在三种不同类型的双金属站点上的详细反应网络，这些站点分别是[受电子邮件保护]，[受电子邮件保护]和[受电子邮件保护]，并讨论了[受电子邮件保护]，[受电子邮件保护]和[受电子邮件保护]的催化特性。比较，并说明了双金属位点控制该途径的机理。

此外，通过比较两对表面位点Cu9和[受电子邮件保护]，[受电子邮件保护]和[受电子邮件保护] _2的结果来说明子层的效果，其中表面组成相同，但子层组成完全不同。