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First-Principles Studies of the Adsorption and Catalytic Properties for Gas Molecules on h-BN Monolayer Doped with Various Transition Metal Atoms

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Abstract

The adsorption properties for some gas molecules (H2, N2, CO, NO and CO2) on pristine and transition metal-doped h-BN monolayer are investigated by using density functional theory (DFT) calculations. In contrast with N vacancy (VN) substrates, those with B vacancy (VB) are more easily doped with metal atoms, among which Ti atom doping shows the lowest binding energy. For the adsorption of these gas molecules, NO is most easily adsorbed on h-BN monolayer with metal dopants, especially Pt doped system yields the lowest adsorption energy of NO. Since a NO molecule on Pt doped h-BN monolayer could not be directly decomposed into Oads and Nads due to the high reaction energy barrier (≈ 2.00 eV), the (NO)2 dimmer can interact with Pt to form a five-membered ring or a four-membered ring through two different Langmuir–Hinshelwood (LH) mechanisms for NO reduction catalytic reaction, respectively. The LH1 reaction process needs to overcome relatively lower energy barriers, while the product of the LH2 mechanism has a more stable structure. For the catalytic process of CO oxidation, the remained Oads can bind with CO and form CO2, by overcoming a much lower energy barrier of only 0.14 eV. It seems that Pt doping can enhance the adsorb capacity of h-BN monolayer for the gas molecules and the potential catalytic activity for electrochemical reduction of NO.

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Acknowledgements

This work was financially supported by The National Natural Science Foundation of China under Grant No.11764028 and the program of China Scholarships Council under Grant Number 201906070115.

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Authors and Affiliations

  1. Department of Applied Physics, School of Physics, University of Electronic Science and Technology of China, Chengdu, 610054, People’s Republic of China

    Si-Ying Zhong, Shao-Yi Wu, Xing-Yuan Yu, Gao-Qiang Shen & Li Yan

  2. Key Laboratory of Green Chemistry & Technology of Ministry of Education, Sichuan University, Chengdu, 610064, People’s Republic of China

    Kai-Lai Xu

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  1. Si-Ying Zhong
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Zhong, SY., Wu, SY., Yu, XY. et al. First-Principles Studies of the Adsorption and Catalytic Properties for Gas Molecules on h-BN Monolayer Doped with Various Transition Metal Atoms. Catal Surv Asia 26, 69–79 (2022). https://doi.org/10.1007/s10563-021-09350-8

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