A Theoretical Study of H2S Toxic Gas Adsorption on Pristine and Doped Monolayer (AlN)21 Using Density Functional Theory

Abstract

The interactions between  graphene - like aluminium nitride P(AlN)₂₁ nano ribbons doped and defect (AlN)₂₁Sheet, P(AlN)₂₁, (AlN)₂₀-C,(AlN)₁₉–C₂, (AlN)₂₀ –B,(AlN)₁₉ –B₂, D-P(AlN)_20, D-(AlN)₁₉ –C, D- (AlN)₁₈ –C₂, D-(AlN)₁₉ –B, D-  (AlN)₁₈ –B₂), molecules and small toxic gas molecules ( H₂S), were built for two different adsorption sites on graphene like aluminum nitride P(AlN)₂₁, have been done by employing B₃LYP density functional theory (DFT) with 6-31G(d,p) using Gaussian viw5.08 package of programs and Nanotube Modeller program(2018), The most stable adsorption configurations, adsorption energies, charge transfers (total Mulliken charge), electronic and band structures are calculated to deeply understand to find the sensitivity of all studied sheets for toxic gas H₂S. In this research we got the adsorptions of H₂S on P(AlN)₂₁ , (C) atoms-doped P(AL-N)₂₀ sheet, D-P(Al-N)₂₀ , D-(C)atoms-doped (Al-N)₁₉ and D-(B) atoms-doped(Al-N)_19, (on atom) with an E_ad (-0.468eV ),( -0.473 eV),(-0.457 eV), (-0.478 eV) and (-0.454 eV)  respectively, (E_ad)of H₂S on the center ring of the P(AL-N)₂₁ , (C) atoms-doped (Al-N)₂₀ sheet, D-P(Al-N)₂₀ and D-(C, B)atoms-doped (AL-N)₁₉ sheet are (-0.280 eV ),( -0.465 eV ), (-0.405 eV), (-0.468 eV) and -0.282 eV) respectively, are weak physisorption, on the other hand, P(AlN)₂₁ could be a good sensor for H₂S. However, the adsorptions of H₂S, on the ((AlN)₂₀ –B, (on atom N and center ring the sheet) are strong chemisorption because the E_ad larger than -0.5 eV, due to the strong interaction, the ((AlN)₂₀ –B, could catalyst or activate,  through the results that we obtained, which are the improvement of the sheet P(AlN)₂₁ by doping and performing a defect in, it that can be used to design sensors.