A systematic theoretical study of CO2 hydrogenation towards methanol on Cu-based bimetallic catalysts: role of the CHO&CH3OH descriptor in thermodynamic analysis.

The application of density functional theory (DFT) has enriched our understanding of methanol synthesis through CO2 hydrogenation on Cu-based catalysts. However, variations in catalytic performance under different metal doping conditions have hindered the development of universal catalytic principles. To address these challenges, we systematically investigated the scaling relationships of adsorption energy among different reaction intermediates on pure Cu, Au-Cu, Ni-Cu, Pt-Cu, Pd-Cu and Zn-Cu models. Additionally, by summing the respective adsorption energies of two separate species, we have developed a dual intermediate descriptor of CHO&CH3OH, capable of achieving computational accuracy on par with DFT results using the multiple linear regression method, all the while enabling the rapid prediction of thermodynamic properties at various stages of methanol synthesis. This method facilitates a better understanding of the coupling mechanisms between energy and linear expressions on copper-based substrates, and the universal linear criterion can be applied to other catalytic systems, with the aim of pursuing potential catalysts having both high efficiency and low cost.