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

07 April 2021, Version 1
Working Paper
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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Description
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Title
NRR manuscript new.v2
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NRR SI new v2
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Version History

Apr 07, 2021 Version 1

Version Notes

version 1.0

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License

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.14377016.v1
D O I: 10.26434/chemrxiv.14377016.v1 [opens in a new tab]

Funding

Ministry of Science and Technology of the People's Republic of China
National Natural Science Foundation of China

Author’s competing interest statement

The authors declare no conflict of interest.

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