{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Karmodak N"],"funding":["Villum Fonden","Horizon 2020 Framework Programme"],"pagination":["4818-4824"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10057768"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["12(9)"],"pubmed_abstract":["Supported single atom catalysts on defected graphene show great potential for electrochemical reduction of CO<sub>2</sub> 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 CO<sub>2</sub> 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 CO<sub>2</sub> using the binding energies of CO<sub>2</sub>* 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 the reaction intermediates on different metal dopants. We find four MNCs as CrNC, MnNC, FeNC, and CoNC with high catalytic efficiency for CO<sub>2</sub>R. Among the different FeMNCs with varying doping geometry and surrounding N-coordination, we have identified 11 candidates having high TOF for CO production and lower selectivity for the hydrogen evolution reaction. FeMnNC shows the highest activity for CO<sub>2</sub>R. Large CO<sub>2</sub>* dipole-field interactions in both the MNCs and FeMNCs give rise to deviations in scaling from TM surfaces."],"journal":["ACS catalysis"],"pubmed_title":["Computational Screening of Single and Di-Atom Catalysts for Electrochemical CO<sub>2</sub> Reduction."],"pmcid":["PMC10057768"],"funding_grant_id":["9455","851441"],"pubmed_authors":["Karmodak N","Kastlunger G","Chan K","Vijay S"],"additional_accession":[]},"is_claimable":false,"name":"Computational Screening of Single and Di-Atom Catalysts for Electrochemical CO<sub>2</sub> Reduction.","description":"Supported single atom catalysts on defected graphene show great potential for electrochemical reduction of CO<sub>2</sub> 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 CO<sub>2</sub> 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 CO<sub>2</sub> using the binding energies of CO<sub>2</sub>* 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 the reaction intermediates on different metal dopants. We find four MNCs as CrNC, MnNC, FeNC, and CoNC with high catalytic efficiency for CO<sub>2</sub>R. Among the different FeMNCs with varying doping geometry and surrounding N-coordination, we have identified 11 candidates having high TOF for CO production and lower selectivity for the hydrogen evolution reaction. FeMnNC shows the highest activity for CO<sub>2</sub>R. Large CO<sub>2</sub>* dipole-field interactions in both the MNCs and FeMNCs give rise to deviations in scaling from TM surfaces.","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 May","modification":"2025-04-22T18:12:48.149Z","creation":"2025-02-19T01:12:51.367Z"},"accession":"S-EPMC10057768","cross_references":{"pubmed":["37006962"],"doi":["10.1021/acscatal.1c05750"]}}