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

TL;DR

This study uses density functional theory to analyze how vanadium doping affects the stability, electronic properties, and reactivity of Co$_{13}$ clusters, providing insights for catalytic design.

Contribution

It reveals the nonmonotonic stability and reactivity variations in V-doped Co clusters, explaining experimental observations and offering insights into cluster geometry and active sites.

Findings

Anomalous stability variation with V concentration.

Nonmonotonic reactivity towards H$_2$ molecules.

Insights into cluster geometry and active sites.

Abstract

Structures, physical and chemical properties of V doped Co$_{13}$ 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$_{13-m}$V$_m$ clusters towards H$_2$ molecules as reported experimentally [J. Phys. Chem. {\bf 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.