A first-principles study of H2S adsorption and dissociation on the AlN nanotube

Adsorption of hydrogen sulfide (H2S) onto AlN nanotube surface was investigated using density functional theory. It was found that the molecule is either physically adsorbed on the surface of the tube or chemically dissociated into -H or -SH fragments. The physical adsorptions are barrierless, while the dissociations have to overcome small activation energies of 2.2-3.1 kcal/mol, suggesting that the tube might be a potential catalyst for dehydrogenation of the H2S molecule. All the adsorptions are electronically harmless processes and have negligible effects on the electronic properties especially on the HOMO/LUMO energy gap of the AlN nanotube. (C) 2012 Elsevier B.V. All rights reserved.