Electronic metal-support interaction modulates Cu electronic structures for CO₂ electroreduction to desired products.

ABSTRACT: In this work, the Cu single-atom catalysts (SACs) supported by metal-oxides (Al₂O₃-Cu_SAC, CeO₂-Cu_SAC, and TiO₂-Cu_SAC) are used as theoretical models to explore the correlations between electronic structures and CO₂RR performances. For these catalysts, the electronic metal-support interaction (EMSI) induced by charge transfer between Cu sites and supports subtly modulates the Cu electronic structure to form different highest occupied-orbital. The highest occupied 3d_yz orbital of Al₂O₃-Cu_SAC enhances the adsorption strength of CO and weakens C-O bonds through 3d_yz-π* electron back-donation. This reduces the energy barrier for C-C coupling, thereby pro

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC11861622 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature