Original Article Density functional theory study on the adsorption of H2S gas molecule with monolayer (AlN)21 (including pristine, C and B doped and defective aluminium nitride sheet) Jamal A. Shlaka , Abbas H. Abo Nasria Department of Physics, Faculty of Science, University of Kufa, Najaf, Iraq Author, Email: [email protected] Corresponding Author, Email: [email protected]

Jamal Slaka


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 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 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 a Ead (-0.468eV ),( -0.473 eV),(-0.457 eV), (-0.478 eV) and (-0.454 eV)  respectively, (Ead)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 a strong chemisorption because the Ead 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 per forming a defect in ,it that can be used to design sensors .

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