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NO2 adsorption behaviors on the intrinsic, B-site doped, and oxygen vacancy defective LaFeO3 (010) surface

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Abstract

The first-principle calculations were performed to study the NO2 adsorption behaviors on the intrinsic, B-site doped, and oxygen vacancy defective LaFeO3 (010) surface. The N-atom prefers to be adsorbed on the Fe site of the LaFeO3 (010) surface, and NO2 acts as the electron acceptor to obtain electrons from the LaFeO3 (010) surface. The bonding mechanism of NO2 adsorption on the intrinsic LaFeO3 (010) surface is the strong orbital hybridization between the Fe 3d and N 2p orbits. The substituting surface Fe by Ni, Cu, or Zn can effectively improve the NO2 adsorption performance, and the most substantial adsorption occurs between NO2 and the surface Ni atom. The oxygen vacancy defect can introduce a dangling bond and rearrange the charge distribution of neighboring Fe and O atoms. NO2 is preferentially adsorbed at the position of oxygen vacancy due to the stronger orbital hybridization between the surface Fe and O atom in NO2, and oxygen vacancy successfully transfers the NO2 adsorption behavior.

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Acknowledgements

Key Technologies Research and Development Program (No. 2018YFB0605200) supports the work.

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  1. School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan, China

    Yuxiao Zhang, Weijia Shen, Ke Li, Yunfan Li & Yixin Lin

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Zhang, Y., Shen, W., Li, K. et al. NO2 adsorption behaviors on the intrinsic, B-site doped, and oxygen vacancy defective LaFeO3 (010) surface. Reac Kinet Mech Cat 137, 177–193 (2024). https://doi.org/10.1007/s11144-023-02529-2

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