Defective hBN-Supported Fe2N Single Cluster Catalyst for Active and Selective Electro-Reduction of Multiple CO to Propane: Theoretical Elucidation of Metal–Nonmetal Synergic Effects

The present work introduces the multiple CO reduction toward C3 products promoted by a newly designed single cluster catalyst consisting of defective hBN and embedded dimerized Fe, by means of density functional theory calculations. We find the strong metal-support interactions give rise to the local strain and electron accumulation of the N coordinated with two metals and resultantly form a Fe2N active center. The metal-nonmetal synergic effect facilitates the coadsorption and C-C coupling of triple CO molecules and finally generates propane in a highly active and selective way.