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Support effects on adsorption and catalytic activation of O2 in single atom iron catalysts with graphene-based substrates

Abstract

The adsorption and catalytic activation of O2 on single atom iron catalysts with graphene-based substrates were investigated systematically by density functional theroy calculation. It is found that support effects of graphene-based substrates have significant influence on the stability of single atom catalysts, adsorption configuration, electron transfer mechanism, adsorption energy and energy barrier. The difference of stable adsorption configuration of O2 on single atom iron catalysts with different graphene-based substrates can be well understood by symmetrical matching principle based on frontier molecular orbital analysis. There are two different mechanisms of electron transfer´╝îin which Fe atom acts as electron donor in single vacancy graphene-based substrates while Fe atom mainly acts as the bridge of electron transfer in double vacancy graphene-based substrates. Fermi softness and work function are good descriptors of adsorption energy and they can well reveal the relationship between electronic structure and adsorption energy. Single atom iron catalyst with single vacancy graphene modified by three nitrogen atom is a promising non-noble metal single atom catalyst in adsorption and catalytic oxidation of O2. Furthermore, the findings can lay a foundation for the further study of graphene-based support effects and provide a guideline for development and design of new non-noble-metal single atom catalysts.

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Publication details

The article was received on 12 Dec 2017, accepted on 05 Feb 2018 and first published on 05 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP08301G
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Support effects on adsorption and catalytic activation of O2 in single atom iron catalysts with graphene-based substrates

    Z. Gao, W. Yang, X. Ding, G. Lv and W. Yan, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP08301G

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