Defective hBN-Supported Fe<sub>2</sub>N Single Cluster Catalyst for Active and Selective Electro-Reduction of Multiple CO to Propane: Theoretical Elucidation of Metal–Nonmetal Synergic Effects
Yiqing Liu, Zi-Yi Guo, Ziyang Qiu, W. P. Wang, Haiping Lin, Xiang Zhao, Jingshuang Dang
Abstract
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.
Topics & Concepts
NonmetalPropaneMaterials scienceCatalysisCluster (spacecraft)Density functional theoryMetalPolyoxometalateWork (physics)MoleculeTransition metalChemical physicsNanotechnologyChemical engineeringCombinatorial chemistryComputational chemistryOrganic chemistryThermodynamicsChemistryMetallurgyPhysicsProgramming languageEngineeringComputer scienceCO2 Reduction Techniques and CatalystsAmmonia Synthesis and Nitrogen ReductionElectrocatalysts for Energy Conversion