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

Abstract

Structures and physicochemical properties of V-doped Co[subscript 13] 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[subscript 13−m]V[subscript m] clusters toward H[subscript 2] 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.