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- W4320921518 abstract "As the energy crisis and global warming become ever more serious, the electrochemical reduction of carbon dioxide (CO2RR) using single-atom catalysts (SAC) is a potential strategy to solve these problems by converting notorious CO2 into high value-added products. The electronic structures and the catalytic activity of SAC can be adjusted through changing the coordination environment. In this paper, 28 [email protected]xNy SACs (TM = Fe, Co, Ni, Cu; x + y = 4) are constructed and the CO2RR performances toward C1 products are exploited. The calculations based on spin-polarized density functional theory (DFT) show that [email protected]3N1 has the best catalytic performance toward CO, CH3OH and CH4, with the favorable limiting potentials of −0.20 V, −0.36 V, and −0.36 V, respectively. [email protected]1N3 exhibits the best catalytic activity and selectivity toward HCOOH, with the limiting potential of −0.25 V. Electronic structure analysis reveals the catalytic origin of excellent [email protected]3N1 SAC toward CO product. SxNy coordination can partially weaken the scaling relationship between *COOH and *CO, especially for S3N1. Furthermore, the solvation effect and the selectivity of [email protected]3N1 and [email protected]1N3 under the applied potential are illustrated. The results provide a theoretical reference to regulate the CO2RR activity using coordinated SAC." @default.
- W4320921518 created "2023-02-16" @default.
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- W4320921518 date "2023-05-01" @default.
- W4320921518 modified "2023-10-16" @default.
- W4320921518 title "S and N coordinated single-atom catalysts for electrochemical CO2 reduction with superior activity and selectivity" @default.
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- W4320921518 doi "https://doi.org/10.1016/j.apsusc.2023.156747" @default.
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