Journal ArticleDOI
AB INITIO STUDY OF MAGNETISM IN PALLADIUM CLUSTERS SUPPORTED ON (110) SURFACE OF TiO2 RUTILE
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In this article, the structural, electronic and magnetic properties of Pdn (n = 6, 13) clusters supported on (110) surface of TiO2 rutile have been studied using ab initio ultrasoft pseudopotential calculations within generalized gradient approximation.Abstract:
The structural, electronic, and magnetic properties of Pdn (n = 6, 13) clusters supported on (110) surface of TiO2 rutile have been studied using ab initio ultrasoft pseudopotential calculations within generalized gradient approximation. The magnetic moments and atomic structures of these clusters have only small changes when soft landed on the oxide surface. The magnetic moments of Pd13 cluster on TiO2 (110) surface is reduced to 6 μB as compared to 8 μB for free cluster. Our calculations also show that the adsorption energy differences between various orientations of Pd13 cluster on the surface of the slab are small. Therefore, nearly spherical clusters such as Pd13 can roll and have high mobility. The calculated adsorption energies of Pd6 and Pd13 on the (110) surface of TiO2 slab are approximately 2.2 and 2.4 eV, respectively.read more
Citations
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TL;DR: In this article, spin-density functional molecular dynamics simulations were used to study the low-energy deposition of neutral clusters on a MgO(001) surface F center (FC).
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Journal ArticleDOI
Thickness dependence of the atomic and electronic structures of Ti O 2 rutile (110) slabs and the effects on the electronic and magnetic properties of supported clusters of Pd and Rh
TL;DR: In this article, the authors studied the dependence of the atomic and electronic structures of (110) slabs of rutile having one to five layers and found that the bridging oxygen atoms are most reactive and preferred for adsorption.
Journal ArticleDOI
Density Functional Study of Pd13 Magnetic Isomers in Gas-Phase and on (100)-TiO2 Anatase
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Liquid-phase catalysis by single-size palladium nanoclusters supported on strontium titanate: size-specific catalysts for Suzuki–Miyaura coupling
Hironori Tsunoyama,Haruchika Ito,Masafumi Komori,Ryota Kobayashi,Masahiro Shibuta,Toyoaki Eguchi,Atsushi Nakajima +6 more
TL;DR: In this paper, aqueous-phase catalysis by single-size palladium nanoclusters supported on a well-defined strontium titanate surface for the Suzuki-Miyaura coupling reaction was demonstrated.
References
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Journal ArticleDOI
Catalytic activity of supported nanometer-sized metal clusters
TL;DR: In this article, the authors discuss the advantages and limitations of these two approaches and show that often they cannot explain quantitatively the reaction kinetics for supported clusters a few nanometers in diameter.
Supported magnetic nanoclusters: Soft-landing of Pd clusters on a MgO surface
TL;DR: In this article, spin-density functional molecular dynamics simulations were used to study the low-energy deposition of neutral clusters on a MgO(001) surface F center (FC).
Journal ArticleDOI
Electronic structures of Au on TiO 2 ( 110 ) by first-principles calculations
TL;DR: In this article, the authors examined Au adatom performance on three types of surfaces with different stoichiometry and defects, namely, the stoichiometric surface, the surface formed by removing bridging-oxygen atoms (Ti-rich surface), and the surface forming by removing sixfold Ti and bridging oxygen atoms (O-rich surfaces).
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Tuning the oxidation of carbon monoxide using nanoassembled model catalysts
TL;DR: In this article, nano-assembled model catalysts consisting of size-selected metal clusters (Aun, Ptn, Pdn, and Rhn, n=1-20), supported on thin MgO(1−0-0) films, reveal distinct size-effects.
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Scanning tunnelling microscopy study of the growth of small palladium particles on TiO2(110)
TL;DR: In this paper, the authors studied the thermal stability of small palladium clusters on a TiO 2 (110) surface and concluded that the coalescence of diffusing particles is the main mechanism.