Solvation dynamics at the water/zirconia interface: Molecular dynamics simulations

Article Abstract:

The results of a molecular dynamics (MD) simulation study of solvation dynamics associated with electronic excitation of the coumarin 343 (C343) dye at the interface of water and zirconia (ZrO2). It is found that the neutral form (C343) of the dye is more strongly adsorbed at the ZrO2 interface and that the water portion of the solvation response for this form of the dye is significantly faster than for the deprotonated form, C343(super -).

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Acidity, surface structure, and catalytic performance of WO(sub x) supported on monoclinic zirconia

Article Abstract:

An investigation was conducted to know the relationship between the acidity, catalytic activity and surface structure for tungsten oxide supported in zirconia for a series of solids prepared by an equilibrium adsorption on monoclinic zirconia. Infrared spectroscopy of adsorbed probe molecules (2,6-dimethylpyridine and CO) was used to study the acidity and it was correlated with that of the formation of relatively strong bronsted acid sites.

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Electron-stimulated desorption of H(super +), H(sub 2)(super +), OH(super +), and H(super +)(H2O)(sub n) from water-covered zirconia surfaces

Article Abstract:

Electron beam induced production and desorption of H(super +), H(sub 2)(super +), OH(super +), and H(super +)(H2O)(sub n) is studied from water-covered zirconia surfaces. The proton yield is strongly dependent upon the type of water present with large yields mainly from ice aggregates or clusters

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