{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Wang Y"],"funding":["Priority Academic Program Development of Jiangsu Higher Education Institutions","National Natural Science Foundation of China","National Key Research and Development Program of China"],"pagination":["6366-6372"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9159077"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["13(21)"],"pubmed_abstract":["Formate and CO are competing products in the two-electron CO<sub>2</sub> reduction reaction (2e CO<sub>2</sub>RR), and they are produced <i>via</i> *OCHO and *COOH intermediates, respectively. However, the factors governing CO/formate selectivity remain elusive, especially for metal-carbon-nitrogen (M-N-C) single-atom catalysts (SACs), most of which produce CO as their main product. Herein, we show computationally that the selectivity of M-N-C SACs is intrinsically associated with the CO<sub>2</sub> adsorption mode by using bismuth (Bi) nanosheets and the Bi-N-C SAC as model catalysts. According to our results, the Bi-N-C SAC exhibits a strong thermodynamic preference toward *OCHO, but under working potentials, CO<sub>2</sub> is preferentially chemisorbed first due to a charge accumulation"],"journal":["Chemical science"],"pubmed_title":["Why heterogeneous single-atom catalysts preferentially produce CO in the electrochemical CO<sub>2</sub> reduction reaction."],"pmcid":["PMC9159077"],"funding_grant_id":["22173048","2019YFA0308000"],"pubmed_authors":["Li Y","Wang Y","Liu T"],"additional_accession":[]},"is_claimable":false,"name":"Why heterogeneous single-atom catalysts preferentially produce CO in the electrochemical CO<sub>2</sub> reduction reaction.","description":"Formate and CO are competing products in the two-electron CO<sub>2</sub> reduction reaction (2e CO<sub>2</sub>RR), and they are produced <i>via</i> *OCHO and *COOH intermediates, respectively. However, the factors governing CO/formate selectivity remain elusive, especially for metal-carbon-nitrogen (M-N-C) single-atom catalysts (SACs), most of which produce CO as their main product. Herein, we show computationally that the selectivity of M-N-C SACs is intrinsically associated with the CO<sub>2</sub> adsorption mode by using bismuth (Bi) nanosheets and the Bi-N-C SAC as model catalysts. According to our results, the Bi-N-C SAC exhibits a strong thermodynamic preference toward *OCHO, but under working potentials, CO<sub>2</sub> is preferentially chemisorbed first due to a charge accumulation","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Jun","modification":"2025-04-06T19:45:10.336Z","creation":"2025-04-06T19:45:10.336Z"},"accession":"S-EPMC9159077","cross_references":{"pubmed":["35733893"],"doi":["10.1039/d2sc01593e"]}}