Inducing wetting morphologies and increased reactivities of small Au clusters on doped oxide supports

Mammen, Nisha ; Narasimhan, Shobhana (2018) Inducing wetting morphologies and increased reactivities of small Au clusters on doped oxide supports Journal of Chemical Physics, 149 (17). p. 174701. ISSN 0021-9606

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Official URL: http://doi.org/10.1063/1.5053968

Related URL: http://dx.doi.org/10.1063/1.5053968

Abstract

Au nanoparticles are promising catalysts for industrially important reactions. Their catalytic activity is known to depend on their charge state and morphology. Using density functional theory calculations, we have studied how the induced charge and dimensionality of small Au clusters can be tuned by doping the oxide support that they are deposited on. We have investigated Aun clusters of sizes n = 1, 2, 3, and 20 on Al-doped MgO and Mo-doped CaO. We show that substitutionally doping the oxide support with an electron donor changes the cluster morphology from an upright and/or three-dimensional geometry to a flat geometry. This structural wetting transition results in an increase in the negative charge induced on the cluster and a consequent lowering in the dissociation barrier for the O2 atoms adsorbed on the cluster. We find that the nature of Mo and Al dopants differs: only for the former is it true that the charge state of the dopant atoms depends on the presence or absence of Au nanoparticles and their size.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
ID Code:123207
Deposited On:08 Sep 2021 10:32
Last Modified:08 Sep 2021 10:32

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