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Screening single metal atom supported on h-BN as the efficient adsorptive desulfurization adsorbent

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Abstract

The adsorptive desulfurization (ADS) technique is efficient to removal of sulfur compounds from fuels under mild conditions. The hexagonal boron nitride (h-BN) has been extensively applied in the ADS process as the adsorbent. To improve the adsorptive capacity and selectivity of BN material, the modification of the BN is necessary by doping heteroatoms. Herein, the rational design of the single transition metal (TM) atom (Ni, Pd, Pt, Cu, Ag, Au, Zn, Cd) supported on the h-BN pristine and defective surface has been investigated by means of density functional theory. Our calculations revealed that both B-vacancy (VB) and N-vacancy (VN) of h-BN monolayer are good sites for anchoring the TM atoms. The adsorptions of dibenzothiophene and methylnaphthalene on the defective BN monolayer supporting TM are used to screen effective ADS adsorbents. Our results indicate Au/VN, Pt/VB, and Au/VB systems are suitable as the ADS adsorbents with excellent adsorption capacity and good selectivity for DBT. The charge analysis and reduced density gradient reveal that the superior selectivity will be ascribed to the formation of the S-TM bond coordination bond.

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All data generated or analyzed during this study are included in this published article and its supplementary information files.

Code availability

Commercial license. Gaussian 16, Revision C.01: https://gaussian.com/. Multiwfn: http://sobereva.com/multiwfn/.

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Acknowledgements

This research work is supported by the high performance computing platform of Jiangsu University.

Funding

This work was financially supported by the Guizhou basic research project (ZK[2022]561), and the Qianxinan Prefecture Science and Technology Project (2021–2-32).

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Authors and Affiliations

  1. College of Biology and Chemistry, Minzu Normal University of Xingyi, Xingyi, 562400, People’s Republic of China

    Naixia Lv

  2. Institute for Energy Research, School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang, 212013, People’s Republic of China

    Jinrui Zhang, Jie Yin, Hongshun Ran, Yuan Zhang, Tianxiao Zhu & Hongping Li

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  1. Naixia Lv
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  2. Jinrui Zhang
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  5. Yuan Zhang
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  6. Tianxiao Zhu
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  7. Hongping Li
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Contributions

Naixia Lv: Investigation, formal analysis, writing—original draft. Jinrui Zhang: Formal analysis, data curation. Jie Yin: Resources, methodology. Hongshun Ran: Resources, methodology. Yuan Zhang: Formal analysis, data curation. Tian xiao Zhu: Resources, methodology. Hongping Li: Conceptualization; writing, review and editing; supervision.

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Correspondence to Hongping Li.

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Lv, N., Zhang, J., Yin, J. et al. Screening single metal atom supported on h-BN as the efficient adsorptive desulfurization adsorbent. Struct Chem 34, 1105–1114 (2023). https://doi.org/10.1007/s11224-022-02067-y

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  • DOI: https://doi.org/10.1007/s11224-022-02067-y

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