DFT exploration of adsorptive performances of borophene to small sulfur-containing gases

Masoud Arabieh; Yavar T Azar; Hamid Sepehrian; Javad Fasihi

doi:10.1007/s00894-022-05145-4

DFT exploration of adsorptive performances of borophene to small sulfur-containing gases

J Mol Model. 2022 May 12;28(6):146. doi: 10.1007/s00894-022-05145-4.

Authors

Masoud Arabieh¹, Yavar T Azar², Hamid Sepehrian², Javad Fasihi²

Affiliations

¹ Nuclear Science and Technology Research Institute (NSTRI), Tehran, Iran. Arabieh@gmail.com.
² Nuclear Science and Technology Research Institute (NSTRI), Tehran, Iran.

PMID: 35554690
DOI: 10.1007/s00894-022-05145-4

Abstract

Density functional theory (DFT) calculations were applied to study the ability of B₃₆ to adsorb H₂S, SO₂, SO₃, CH₃SH, (CH₃)₂S, and C₄H₄S gases. Several exchange-correlation including B97D, PBE, B3LYP, M062X, and WB97XD were utilized to evaluate adsorption energies. The initial results showed that boundary boron atoms are the most appropriate interaction sites. The adsorption energies, electron density, electron localized function, and differential charge density plots confirmed the formation of chemical covalent bonds only between SO_x and B₃₆. The results of thermochemistry analysis revealed the exothermic nature of the adsorption of sulfur-containing gases on B₃₆; the highest values of ∆H₂₉₈ were found for SO₃/B₃₆ and SO₂/B₃₆ systems. The electronic absorption spectra and DOS of B₃₆ did not exhibit significant variations after gases adsorption, while the modeled CD spectra showed a remarkable change in the case of the SO_x/B₃₆ system. Accordingly, B₃₆ is not suggested for detecting the studied gases. The effect of imposing mono vacancy defect and external electric field to the adsorption of titled gases on the sorbent showed, while the former did not affect the adsorption energies significantly the later improved the adsorption of gas molecules on the B₃₆ system. The results of the current study could provide deeper molecular insight on the removal of SO_x gases by B₃₆ system.

Keywords: Adsorption; Borophene; DFT; SO2; SO3.