Cooperative Single-Atom Active Centers for Attenuating Linear Scaling Effect in Nitrogen Reduction Reaction

Ke Ye; Min Hu; Qin-Kun Li; Yi Luo; Jun Jiang; Guozhen Zhang

doi:10.26434/chemrxiv.14377016.v3

Catalysis

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Cooperative Single-Atom Active Centers for Attenuating Linear Scaling Effect in Nitrogen Reduction Reaction

25 May 2021, Version 3

Working Paper

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This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We elucidate how the cooperation of two active centers can attenuate the linear scaling effect in NRR, through the first-principle study on 39 SACs comprised of two adjacent (~4 Å apart) four N-coordinated metal centers (MN₄ duo) embedded in graphene.

Keywords

single-atom catalysis

synergetic effect

scaling relations

density-functional calculation

Supplementary materials

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NRR SI R1

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