STRUCTURES, ELECTRONIC PROPERTIES AND DIPOLE MAGNITUDES OF TMWn−1O3n AND TM2Wn−2O3n (TM = Ni, Pd AND Pt; n=2−6) CLUSTERS

Zhi Li and Zi-Hao Wu
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Zhi Li: School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, P. R. China
Zi-Hao Wu: School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan 114051, P. R. China

Surface Review and Letters (SRL), 2024, vol. 31, issue 05, 1-9

Abstract: Transition metal substitution can expand the applications of tungsten oxides in chemical sensors, catalysts, and other fields. In order to highlight the effect of TM substitution on the electronic properties of tungsten oxide clusters, the configurations, electronic properties and dipole magnitudes of TMWn−1O3n and TM2Wn−2O3n (TM = Ni, Pd and Pt; n=2−6) clusters have been investigated via the density functional theory. The structures of TMWn−1O3n and TM2Wn−2O3n clusters inherit those of WnO3n (n = 2–6) clusters to some extent except for Pd2W2O12, Pt2W2O12, Pd2W3O15, and Pt2W3O15 clusters. NiWn−1O3n clusters exhibit higher thermodynamic stability than the other TMWn−1O3n and TM2Wn−2O3n clusters. NiW2O9, NiW4O15, Ni2O6, Ni2W4O18, PdW3O12, PdW5O18, Pd2WO9, Pd2W4O18, PtWO6, PtW4O15, Pt2O6, Pt2W4O18 clusters display more kinetically stable than adjacent TMWn−1O3n and TM2Wn−2O3n clusters. The Mülliken charge transfer amount of Pt2Wn−2O3n clusters is more than that of other TMWn−1O3n and TM2Wn−2O3n clusters except for Pt2W4O18 clusters.

Keywords: Tungsten trioxide clusters; density functional theory; structures; electronic properties (search for similar items in EconPapers)
Date: 2024
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DOI: 10.1142/S0218625X24500392

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