Unique Interatomic Interaction Assisted CoIn Intermetallic Compound for Efficient Hydrogenation of CO₂ into Methanol

Exploiting stable active structures and investigating the intrinsic mechanism are of great importance for heterogeneous catalysis. Especially for CO2 hydrogenation to methanol, efficient and affordable catalysts are desired to exert the value of this reaction in promoting the development of the circular carbon economy. In this work, a CoIn3 intermetallic compound (IMC) catalyst with a regular arrangement of atoms was prepared, which manifests the prominent catalytic performance for CO2 hydrogenation to methanol. Systematic atomic-scale investigations reveal the critical role of the unique interatomic interactions in the ordered atomically aligned CoIn3 IMC catalyst, particularly in propelling the adsorption and conversion of reactants while preserving the desired durability. In situ measurements and density functional theory calculations further demonstrate that the hydrogenation path of CO2 can encounter a low activation energy barrier on CoIn3 IMC, thus allowing for smooth and productive methanol synthesis along the HCOO* path. This work provides valuable insights for designing efficient catalysts and investigating the inherent mechanism for CO2 hydrogenation.