Stability and electronic properties of V-doped ruthenium nanoclusters and their adsorptive properties towards hydrogen sulphide and serine molecules

Abstract

The stability and electronic properties of the RunV (n = 2–10) nanoclusters and their interaction with hydrogen sulphide and serine molecules were conducted using DFT calculations at the PBE/LanL2DZ/6-311G(d,p) level of theory. The results indicate that the Ru3V, Ru5V and Ru7V clusters were found to be more stable than their neighbouring clusters, and the V atom in the binary clusters has been viewed as the most favourable adsorption site for a nucleophilic attack. The interaction of H2S with the clusters easily leads to its dissociation into *SH and *H moieties, indicating that the dissociative adsorption was found to be more favourable than the molecular adsorption. This finding suggest that these clusters could be employed as nanocatalysts for the H2S decomposition reaction. In contrast, the serine adsorption over the surface of the RunV clusters was carried out without dissociation with adsorption energies which vary from - 29.3 to - 58.7 kcal mol−1, suggesting a chemisorption process. The adsorption of the serine molecule on the RunV (n = 3, 7 and 10) clusters causes a significant change in their energy gaps, indicating a high electronic sensitivity of these clusters towards the serine molecule.