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Issue 10, 2018
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Support effects on adsorption and catalytic activation of O2 in single atom iron catalysts with graphene-based substrates

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Abstract

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

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

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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., 2018,20, 7333-7341
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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, 20, 7333
    DOI: 10.1039/C7CP08301G

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