Physisorption to chemisorption transition of H2S on carbon nanocone induced by decoration of Be2O2 cluster

Abstract

We investigated geometric and electronic properties of pristine and Be2O2-decorated carbon nanocones (CNCs) in the presence and absence of an H2S molecule using density functional calculations. It was found that the H2S molecule is physisorbed on the pristine nanocone, but it presents much higher reactivity toward the decorated CNC by Be2O2 cluster. The addition of more H2S molecules has also been considered on the Be2O2/CNC surface. With the increase of H2S coverage, the interaction between H2S molecules and Be2O2/CNC becomes weaker, and up to four H2S molecules can be chemisorbed on the cone, in which adsorption energies ranged from −27.21 to −10.28 kcal/mol at the B3LYP/6-31G(d) level of theory. The results also indicate that decoration of the Be2O2 cluster on the surface of the cone induces some changes in electronic properties of the cone and its Eg is changed after the adsorption of H2S molecule.