Document Type : Regular Article
Shiraz University, Shiraz, Iran
Chemistry department, Faculty of science, Shiraz university, Shiraz, Iran
This article gives you proof that bimetallic transition metal clusters with the difference in electronegativity are better catalysts than monoatomic one. To prove this fact, a study of ethylene adsorption on bimetallic clusters vanadium-nickel VnNim (2≤n+m≤6) has been demonstrated. Our result shows that hardness has a quite good linear correlation with the non-Lewis of VnNi (n=1-5) cluster (R2=0.99). This finding is important, because this is the first time in literature that presents an orbital explanation for hardness. It is possible to see the results of both nickel doped in vanadium cluster and also vanadium doped in nickel cluster. The maximum interaction for these species is for one nickel substituted alloy, VnNi (n=1-5). This finding corresponds to the lowest energy gap between HOMO of bimetallic clusters and LUMO of ethylene, according to Fukui equation of reactivity. A successful demonstration has been performed by extrapolation of theoretical results to predict the best mixing of two metals which reveals that V8Ni cluster is the best that is in accordance with the experimental results of mixing vanadium with nickel as catalysis in industry. We have also demonstrated that the larger bimetallic cluster has more conductivity and reactivity which is the demonstration of nano character.