Globally Optimized Equilibrium Shapes of Zirconia-Supported Rh and Pt Nanoclusters : Insights into Site Assembly and Reactivity
Bazhenov, A., & Honkala, K. (2019). Globally Optimized Equilibrium Shapes of Zirconia-Supported Rh and Pt Nanoclusters : Insights into Site Assembly and Reactivity. Journal of Physical Chemistry C, 123(12), 7209-7216. https://doi.org/10.1021/acs.jpcc.9b00272
Julkaistu sarjassa
Journal of Physical Chemistry CPäivämäärä
2019Tekijänoikeudet
© 2019 American Chemical Society.
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.
...
Julkaisija
American Chemical SocietyISSN Hae Julkaisufoorumista
1932-7447Asiasanat
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https://converis.jyu.fi/converis/portal/detail/Publication/28947422
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