Computational Screening of Single and Di-Atom Catalysts for Electrochemical CO₂ Reduction.

ABSTRACT: Supported single atom catalysts on defected graphene show great potential for electrochemical reduction of CO₂ to CO. In this study, we perform a computational screening of single and di-atom catalysts (MNCs and FeMNC respectively) with M varying from Sc to Zn on nitrogen-doped graphene for CO₂ reduction using hybrid-density functional theory and potential dependent micro-kinetic modeling. The formation energy calculations reveal several stable single and di-atom doping site motifs. We consider the kinetics of CO₂ using the binding energies of CO₂* and COOH* intermediates as the descriptors to analyze the activity of these catalysts. In comparison to (211) transition metal (TM) surfaces, both MNCs and FeMNCs show a variety of binding motifs of th

SUBMITTER: Karmodak N 

PROVIDER: S-EPMC10057768 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature