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

07 April 2021, Version 1
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 manuscript new.v2
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NRR SI new v2
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