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• W2948671610 abstract "Abstract N2 fixation using electrochemical methods offers a promising strategy for NH3 production. However, it remains a grand challenge to efficiently produce NH3 in a large scale due to the low activity and poor selectivity of the current electrocatalysts. Herein, by means of density functional theory (DFT) computations, we systematically explored the great potential of two-dimensional (2D) single-atom catalysts (SACs), namely carbon-based iron-nitrogen systems (Fe@Nx, x = 0–4), for N2 electroreduction. Significantly, the catalytic activity and selectivity of Fe@Nx systems are influenced by the coordination environment of single Fe atom. Among all the proposed configurations, Fe@N2-opp, in which two N atoms are located at the opposite coordination sites of single Fe atom, exhibits the highest activity and selectivity for N2 electroreduction, with a limiting potential of −0.63 V. By examining the scaling relations for the single vacancy and double vacancy-based SACs, we constructed a volcano plot to describe the catalytic activity of carbon-based SACs and proposed an optimal nitrogen adsorption energy for N2 electroreduction. This work calls for more attention to the coordination effect to the single-atom active site, and helps provide guidance for further developing more effective carbon-based SACs for N2 fixation." @default.
• W2948671610 created "2019-06-14" @default.
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• W2948671610 date "2020-06-01" @default.
• W2948671610 modified "2023-10-16" @default.
• W2948671610 title "Coordination tailoring towards efficient single-atom catalysts for N2 fixation: A case study of iron-nitrogen-carbon (Fe@N-C) systems" @default.
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• W2948671610 doi "https://doi.org/10.1016/j.cattod.2019.06.014" @default.
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