Search results for "site assembly"

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Globally Optimized Equilibrium Shapes of Zirconia-Supported Rh and Pt Nanoclusters: Insights into Site Assembly and Reactivity

2019

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 ...

Materials science02 engineering and technology010402 general chemistry01 natural sciencesCatalysisNanoclustersTurn (biochemistry)nanorakenteetnanostructuresReactivity (chemistry)Cubic zirconiaPhysical and Theoretical ChemistryStructured modelta116ta114biologysite assemblyActive site021001 nanoscience & nanotechnology0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsreactivityGeneral EnergyChemical engineeringbiology.protein0210 nano-technologyThe Journal of Physical Chemistry C
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Globally Optimized Equilibrium Shapes of Zirconia-Supported Rh and Pt Nanoclusters : Insights into Site Assembly and Reactivity

2019

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 coordin…

nanorakenteetsite assemblyreaktiivisuus
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