ZnO Nanocluster as a Potential Catalyst for Dissociation of H2S Molecule

Adsorption of hydrogen sulfide (H2S) on the external and internal surface of Zn12O12 nanocluster was studied by using density functional calculations. The results indicate that the H2S molecule is physically adsorbed or chemically dissociated by the nanocluster. It was found that the H2S molecule can dissociate into –H and–SH fragments, suggesting that the nanocluster might be a potential catalyst for dissociation of the H2S molecule. Also, dissociation of H2S to S species in internal surface of the Zn12O12 nanocluster is energetically impossible. The HOMO–LUMO energy gap of H2S dissociation configuration is changed about 27.68 %, indicating that the electronic properties of the nanocluster by dissociation process have strongly changed.