Arabieh Masoud, Azar Yavar T, Sepehrian Hamid, Fasihi Javad
Nuclear Science and Technology Research Institute (NSTRI), Tehran, Iran.
J Mol Model. 2022 May 12;28(6):146. doi: 10.1007/s00894-022-05145-4.
Density functional theory (DFT) calculations were applied to study the ability of B to adsorb HS, SO, SO, CHSH, (CH)S, and CHS 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 and B. The results of thermochemistry analysis revealed the exothermic nature of the adsorption of sulfur-containing gases on B; the highest values of ∆H were found for SO/B and SO/B systems. The electronic absorption spectra and DOS of B did not exhibit significant variations after gases adsorption, while the modeled CD spectra showed a remarkable change in the case of the SO/B system. Accordingly, B 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 B system. The results of the current study could provide deeper molecular insight on the removal of SO gases by B system.
采用密度泛函理论（DFT）计算研究硼对HS、SO、SO、CHSH、(CH)S和CHS气体的吸附能力。利用包括B97D、PBE、B3LYP、M062X和WB97XD在内的几种交换相关泛函来评估吸附能。初步结果表明，边界硼原子是最合适的相互作用位点。吸附能、电子密度、电子定域函数和差分电荷密度图证实只有SO与硼之间形成了化学共价键。热化学分析结果表明含硫气体在硼上的吸附是放热的；在SO/B和SO/B体系中发现了最高的∆H值。气体吸附后硼的电子吸收光谱和态密度没有显著变化，而模拟的圆二色光谱在SO/B体系中显示出显著变化。因此，不建议用硼来检测所研究的气体。施加单空位缺陷和外部电场对吸附剂上标题气体吸附的影响表明，前者对吸附能影响不大，而后者提高了气体分子在硼体系上的吸附。本研究结果可为硼体系去除SO气体提供更深入的分子见解。
