Globally Optimized Equilibrium Shapes of Zirconia-Supported Rh and Pt Nanoclusters: Insights into Site Assembly and Reactivity
2019
Bazhenov, Andrey S. | Honkala, Karoliina
Metal–support interfaces form an active site for many important catalytic reactions. The modeling of these interfacial sites calls for approximations to set up a structure model, which in turn may significantly have an impact on studied chemistry and obtained atomistic understanding. Herein, we have employed a density functional theory-based genetic approach to obtain globally optimized nanostructures for Rh and Pt clusters on a ZrO₂ support. The analysis of the obtained structures shows that Rh clusters take more compact shapes, whereas Pt prefers elongated and low-symmetry structures. We find that metal–oxide perimeter sites are structurally different, presenting varying Pt and Rh coordinations and CO adsorption energies. Our analysis shows that the presence of a support always destabilizes CO adsorption at the cluster edge, but the magnitude of destabilization varies substantially from site to site. The complexity of catalyst–support interactions demonstrates that even an inert support can intricately influence the reactivity of interfacial sites.
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