Insights on the enhanced hydrogen sulfide adsorption on X (X = Cr, Ni, Al, C, Si, O, S) doped boron nitride nanotubes

Abstract

This study investigates the enhanced hydrogen sulfide (H2S) gas adsorption on X (X = Cr, Ni, Al, C, Si, O, and S) doped boron nitride nanotubes (BNNT) through first-principle density functional theory calculations. The study also examined the electrostatic potential maps, HOMO-LUMO distributions, density of states plots, atomic charges, and reactivity descriptors of doped BNNT clusters before and after adsorption. The H2S orientation was different for each optimized doped BNNT-H2S cluster. The theoretical infrared spectra indicated a red shift in the SH symmetric stretching frequency of H2S gas molecule upon adsorption on pristine and doped BNNT. The examination of the atomic charges showed that during the interaction, the charge was transferred from the doped BNNT to the H2S gas molecule. The analysis revealed that Al/BNNT and S/BNNT exhibited better interactions and, therefore, better adsorption ability towards H2S gas than pristine and other doped BNNT. However, considering the recovery time aspect, C/BNNT, O/BNNT, and Si/BNNT were better adsorbent for H2S.