Adsorption of light mercaptans over metal (Co, Cu, Fe, Ni) doped hexagonal boron nitride nanosheets: a first-principles study

  • Zahra Moghadaszadeh
  • Mohammad Reza ToosiEmail author
  • Mohammad Reza ZardoostEmail author
Original Paper


Light mercaptans (R–SH, R = C1–C4) as volatile malodorous and toxic compounds were theoretically adsorbed on metal (Co, Cu, Fe, Ni) doped hexagonal boron nitride (h-BN) nanosheets to obtain the adsorption energies of the mercaptans and electronic structures of the sheets before and after adsorption using the density functional theory method. The results indicate that doping B/N vacancy h-BN sheets with the metals decreased Eg compared to the pristine h-BN. Adsorption energies showed strong chemisorption of light mercaptans over metal doped h-BN. It is found that by increasing the alkyl chain in mercaptan the adsorption energy increases. Charge analysis and study of the correlation between variation of charge in the sulfur atom and the adsorption energy of mercaptan are presented.


Adsorption Light mercaptans Hexagonal boron nitride 2D materials 



This research was financially supported by Qaemshahr Branch of Islamic Azed University (IAU).


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of Chemistry, Qaemshahr branchIslamic Azad UniversityQaemshahrIran

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