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

Physical Chemistry Chemical Physics : PCCP
Zheng-Yang GaoWei-Ping Yan

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 ca...Continue Reading

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Citations

Nov 28, 2018·Physical Chemistry Chemical Physics : PCCP·Zi-Xiang CuiJia-Yi Liu
Feb 6, 2020·Physical Chemistry Chemical Physics : PCCP·Weijie YangZhengyang Gao
Oct 14, 2021·Chemical Reviews·Baljeet SinghRadek Zbořil
Nov 26, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ya-Ya WangXin Wang
Jan 4, 2022·ACS Applied Materials & Interfaces·Pengbo HuYuqun Zhuo

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Software Mentioned

Vienna ab initio simulation package ( VASP )

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