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The stability and electronic properties of the Ru n V ( 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 Ru 3 V, Ru 5 V and Ru 7 V 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 H 2 S 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 H 2 S decomposition reaction. In contrast, the serine adsorption over the surface of the Ru n V 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 Ru n V ( 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.

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