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First-principle study of the adsorption of volatile sulfur compounds on black phosphorene nanosheets doped with some transition metals

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Abstract

Density functional theory was applied to study the adsorption of some volatile sulfur compounds (VSCs) such as hydrogen sulfide, methyl mercaptan, and ethyl mercaptan on the black phosphorene (BP) nanosheets doped with some transitional atoms (Sc, V, Co, and Ni) at B97D/6-31G(d) level of the theory. Results indicated that doping transition metals in BP nanosheet remarkably reduced the energy gap and enhanced electronic properties of the sheet for the gas detection. Adsorption energies of H2S, MeSH, and EtSH over M-doped BP sheets showed strong chemisorption in comparison of the pristine BP exhibiting weak interaction with the gases. Maximum value of the adsorption energy was found during the interaction with V-BP sheet for all gases. It was also found that adsorption energies increased with the size of the chain bonded with thiol (–SH) and the distance between the doped metal and S atom in the gas decreased with the atomic number of the metal.

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Authors and Affiliations

  1. Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran

    Zahra Moghaddaszadeh, Mohammad Reza Toosi & Mohammad Reza Zardoost

  2. Nuclear Science and Technology Research Institute (NSTRI), Tehran, Iran

    Masoud Arabieh

Authors
  1. Zahra Moghaddaszadeh
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  2. Mohammad Reza Toosi
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  3. Mohammad Reza Zardoost
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  4. Masoud Arabieh
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Correspondence to Mohammad Reza Toosi.

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Moghaddaszadeh, Z., Toosi, M.R., Zardoost, M.R. et al. First-principle study of the adsorption of volatile sulfur compounds on black phosphorene nanosheets doped with some transition metals. Monatsh Chem 151, 1501–1510 (2020). https://doi.org/10.1007/s00706-020-02676-5

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  • DOI: https://doi.org/10.1007/s00706-020-02676-5

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