Adsorption of light mercaptans over metal (Co, Cu, Fe, Ni) doped hexagonal boron nitride nanosheets: a first-principles study
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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.
KeywordsAdsorption Light mercaptans Hexagonal boron nitride 2D materials
This research was financially supported by Qaemshahr Branch of Islamic Azed University (IAU).
- 1.Rafson HR (1998) Odor and VOC control handbook. McGraw-Hill, New YorkGoogle Scholar
- 4.Toosi MR, Peyravi MH, Sajadi J, Bayani MJ, Manghabati H (2013) Photocatalytic purification of wastewater polluted by odorant sulfur compounds using titanium oxide in a continuous photoreactor. Int J Chem React Eng 11:1Google Scholar
- 11.Gautam C, Tiwary CS, Machado LD, Jose S, Ozden S, Biradar S, Galvao DS, Sonker RK, Yadav BC, Vajtai R, Ajayan PM (2016) Synthesis and porous h-BN 3D architectures for effective humidity and gas sensors. RCS Adv 6:87888Google Scholar
- 17.Zhou X, Chu W, Zhou Y, Sun W, Xue Y (2018) DFT simulation on H2 adsorption over Ni-decorated defective h-BN nanosheets. Appl Surf Sci 439:2463Google Scholar