Developing a promising strategy to improve the limited selectivity and activity of traditional Pd-Cu bimetallic catalysts for CO₂ hydrogenation to methanol (CH₃OH) remains a grand challenge. By using density functional theory calculations, we discovered that introducing imine groups on the Cu₁/Pd(111) surface through a condensation reaction of aldehydes and amines is an intriguing approach for simultaneously enhancing the selectivity and activity of Cu₁/Pd(111) for CO₂ hydrogenation to CH₃OH. The imine groups formed by amino reactions with acrolein on the Cu₁/Pd(111) surface (C₃H₄O@NH₂-Cu₁/Pd(111)) improved the turnover frequency (TOF). The imine group optimized the electronic structure of active sites and increased electron transfer to the anti-bonding orbital of CO₂, facilitating the activity of C₃H₄O@NH₂-Cu₁/Pd(111) for CO₂ hydrogenation to CH₃OH. Besides, the inhibition of CO by-products and the low desorption energy of CH₃OH were responsible for the high selectivity of C₃H₄O@NH₂-Cu₁/Pd(111) for CH₃OH. This work advances our understanding of the role of imines in catalysis and provides a new strategy for designing excellent functional group-modified catalysts for the hydrogenation of CO₂ to CH₃OH.

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1	Engineering	2	2	108
2	Chemical Engineering	2	2	108
3	Chemistry	2	2	108
4	Catalysis	2	2	108
5	Materials Science	1	1	26

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