DFT Study on the CO₂ Reduction to C₂ Chemicals Catalyzed by Fe and Co Clusters Supported on N-Doped Carbon.

ABSTRACT: The catalytic conversion of CO₂ to C₂ products through the CO₂ reduction reaction (CO₂RR) offers the possibility of preparing carbon-based fuels and valuable chemicals in a sustainable way. Herein, various Fe_n and Co₅ clusters are designed to screen out the good catalysts with reasonable stability, as well as high activity and selectivity for either C₂H₄ or CH₃CH₂OH generation through density functional theory (DFT) calculations. The binding energy and cohesive energy calculations show that both Fe₅ and Co₅ clusters can adsorb stably on the N-doped carbon (NC) with one metal atom anchored at the center of the defected hole via a classical MN₄ struct

SUBMITTER: Xue Q 

PROVIDER: S-EPMC9268301 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature