Structure, reactivity, and electronic properties of V-doped Co clusters

Abstract

Structures and physicochemical properties of V-doped Co₁₃ clusters have been studied in detail using density-functional-theory-based first-principles method. We have found anomalous variation in stability of the doped clusters with increasing V concentration, which has been nicely demonstrated in terms of energetics and electronic properties of the clusters. Our study explains the nonmonotonic variation in reactivity of Co_13-mV_m clusters toward H₂ molecules as reported experimentally [ Nonose et al. J. Phys. Chem. 94 2744 (1990)]. Moreover, it provides useful insight into the cluster geometry and chemically active sites on the cluster surface, which can help to design better catalytic processes.