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- W4281565589 endingPage "102069" @default.
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- W4281565589 abstract "The design of highly efficient catalysts for electrochemical reduction CO2 (ECR) to value-add chemicals and fuels is important for CO2 conversion technologies. In this work, earth abundant transition metal (TM = V, Cr, Mn, Fe, Co and Ni) atoms embedded into two-dimensional (2D) Nb2NO2 ([email protected]2NO2) as single-atom catalysts (SACs) for ECR was investigated by first-principles study. We demonstrated that Nb2NO2 can be an excellent substrate for anchoring single TM atom due to its excellent stability and electronic conductivity. Besides, V, Cr and [email protected]2NO2 could effectively promote CO2 adsorption and reduction. All [email protected]2NO2 exhibit high selectivity towards CH4, and V, Cr and [email protected]2NO2 show low limiting potentials. The activity origin was revealed by analysing adsorption energy, d band centre, bonding/antibonding population and the change of valence state of TM atoms." @default.
- W4281565589 created "2022-05-27" @default.
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- W4281565589 date "2022-08-01" @default.
- W4281565589 modified "2023-09-30" @default.
- W4281565589 title "Theoretical study of single transition metal atom catalysts supported on two-dimensional Nb2NO2 for efficient electrochemical CO2 reduction to CH4" @default.
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- W4281565589 doi "https://doi.org/10.1016/j.jcou.2022.102069" @default.
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