Determination of H2S, COS, CS2 and SO2 by an aluminium nitride nanocluster: DFT studies

Abstract

ABSTRACTDensity functional theory calculations were used to investigate the potential application of an AlN nanocluster in the detection of H2S, COS, CS2 and SO2 gases. In overall, the order of strength of interaction of these gases with the nanocluster is as follows: SO2 (Ead = −17.6 kcal/mol) > H2S (Ead = −14.0 kcal/mol) > COS (Ead = −8.4 kcal/mol) > CS2 (Ead = −4.5 kcal/mol). This indicates that by increasing the electric dipole moment, the adsorption energy becomes more negative. We found that the Al12N12 nanocluster may be a promising work function-type sensor for SO2 gas among the studied gases. Also, it is an electronic sensor for both SO2 and CS2 gases but selectively acts between them because of their different effects on the electrical conductivity. It is neither work function-type nor electronic sensor for H2S and COS gases. The AlN nanocluster benefits from a short recovery time about 7.7 s and 18.0 ms for desorption of SO2 and CS2 gases from its surface at room temperature, respectively. It is also concluded that this cluster can work at a humid environment.