Density functional theory study on the adsorption of AsH3 gas molecule with monolayer (AlN)21 (including pristine, C, B doped and defective aluminium nitride sheet)

The interactions between on graghen -like aluminium nitride P(AlN)₂₁ nan ribbons doped and defect (AlN)₂₁Sheet, P(AlN)₂₁, (AlN)₂₀–C,(AlN)₁₀–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 (AsH₃), were built for two different adsorption sites on graphene like aluminium 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 AsH₃.

In this research we got the adsorptions of AsH₃ on P(AlN)₂₁, (AlN)₂₀-C,(AlN)₂₀–C, D-P(AlN)₂₀, D- (AlN)₁₉–C) are weak physisorption with an adsorption energy (E_ad) (-0.427197eV ),( -0.43536 eV, (0.405364 eV), (-0.456738 eV) and (-0.495222 eV), respectively (on atom) While (E_ad) of AsH on the center ring of the P(AL-N)₂₁, (C) atoms-doped P(AL-N)₂₀ sheet, D-P(AL-N)₂₀ and D-(C, B)atoms- doped P(AL-N)₁₉ sheet are (-0.484338 eV ),( -0.476175 eV ), (-0.454407 eV), (-0.495222 eV) and - 0.481617eV) respectively, otherwise doped aluminium nitride for this atom could be a good sensor for this gas AsH₃, except the adsorption of AsH₃ on B atoms-doped P(AlN)₂₀ sheet are a strong chemisorption, in this case, the B atoms-doped P(AL-N)₂₀ sheet could catalysis or activate, suggesting the possibility of P(AL-N)₂₀ as a metal-free catalyst, the total Mulliken charge on the molecules, and positive number means charge transfer from gas to P(AlN)₂₁.