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DFT study of SF6 adsorption by Pd-doped hydroxyl-terminal modified Ti3C2Tx MXene

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Abstract

Context

SF6 gas has a strong greenhouse effect, and how to treat SF6 in an environmentally friendly way has been a hot topic of current research. In this paper, the adsorption behavior of SF6 on the surface of Pd-doped hydroxyl-terminated modified Ti3C2Tx (i.e., Ti3C2(OH)2) was investigated based on the density functional theory using two-dimensional MXene as the catalyst. The structures of different Pd-doped Ti3C2(OH)2 were analyzed and the most structurally stable doped structures were selected as the basis for subsequent calculations. A large number of adsorption configurations were constructed and geometrically optimized, and the adsorption energy, charge transfer, differential charge density, and density of states of the systems were calculated in order to analyze the gas–solid interactions and find the surface active sites; compared with the adsorption performance of undoped Ti3C2(OH)2 on SF6, it was found that Pd doping played a less inhibitory role in the adsorption of SF6 on the Ti3C2(OH)2 surface. The results of this study can provide theoretical support for the use of Pd-doped Ti3C2(OH)2 as a catalyst for the degradation of SF6.

Methods

In this paper, simulations of SF6 adsorption on Ti3C2Tx surfaces are based on density functional theory and are carried out in the Dmol3 module of Material Studio. To better describe the non-uniform electron density of the actual system, the PBE functional in the generalized gradient approximation (GGA) was chosen for the optimization of the structure of the gas–solid interface system and the calculation of the relevant electronic properties, combined with the Grimme dispersion correction in the DFT-D dispersion correction for the electron exchange correlation term. Because both Pd and Ti are transition metal elements, the mode-conserving pseudopotential DNP basis set containing relativistic effects was chosen for the electronic wave function expansion. In this paper, an all-electron model is used for the inner core treatment of gas molecules and a density generalized semi-nuclear pseudopotential DSSP is used for the solid surface treatment.

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Data availability

The data that support the findings of this study are available from the corresponding author, Fuping Zeng, upon reasonable request.

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Funding

All the research work has been supported by the National Natural Science Foundation of China (Grant No. 52277161) and the Hubei Province Science Fund for Distinguished Young Scholars (Grant No. 2020CFA097). Express sincerely thankfulness here.

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Authors and Affiliations

  1. State Key Laboratory of Power Grid Environmental Protection, School of Electrical Engineering and Automation, Wuhan University, Wuhan, 430072, China

    Yiming Yan, Fuping Zeng, Long Wang, Xiangyu Wang, Kexin Zhu & Ju Tang

  2. State Grid Chongqing Electric Power Company, Institute of Electric Power Science, Chongqing, 401123, China

    Qiang Yao

  3. State Key Laboratory of Safety and New Technologies for Transmission and Distribution Equipment and Systems, Chongqing University, Chongqing, 400044, China

    Ju Tang

Authors
  1. Yiming Yan
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  2. Fuping Zeng
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  3. Long Wang
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  4. Xiangyu Wang
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  5. Kexin Zhu
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  6. Qiang Yao
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  7. Ju Tang
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Contributions

Yiming Yan: writing — original draft, formal analysis. Fuping Zeng: resources, supervision, writing — review and editing. Long Wang: writing — review and editing. Xiangyu Wang: writing — review and editing. Kexin Zhu: writing — review and editing. Qiang Yao: supervision. Ju Tang: supervision.

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Correspondence to Fuping Zeng.

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Yan, Y., Zeng, F., Wang, L. et al. DFT study of SF6 adsorption by Pd-doped hydroxyl-terminal modified Ti3C2Tx MXene. J Mol Model 29, 350 (2023). https://doi.org/10.1007/s00894-023-05737-8

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  • DOI: https://doi.org/10.1007/s00894-023-05737-8

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