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author:

Zhao, W.-N. (Zhao, W.-N..) [1] | Lin, H.-X. (Lin, H.-X..) [2] | Li, Y. (Li, Y..) [3] | Hang, Y.-F. (Hang, Y.-F..) [4] | Huang, X. (Huang, X..) [5] | Chen, W.K. (Chen, W.K..) [6]

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Abstract:

Based on spin-polarized density functional theory and generalized gradient approximation (DFT-GGA) calculations, the coverage-dependent adsorption of X bimetallic clusters (X=Pt-Au, Au-Au) on the (3 × 2) TiO 2(110) surface has been investigated utilizing periodic supercell models in the absence of oxygen vacancy sites. Only the ground-state structures corresponding to the given coverage patterns (θ{round}= 1/6- 1 ML) for X clusters are discussed in this work. The unambiguous results reveal that the adsorption energies increase with coverage up to 1/2 ML and then decrease except for when saturated coverage is reached. According to the interaction with X clusters, it is more feasible at all coverage levels to create a monolayer film of Pt-Au bimetallic clusters on the TiO 2(110) surface than it is to create a monolayer of Au- Au clusters, even though the adsorption energy of the Pt-Au/TiO 2 adsorption system is smaller in comparison with that of the Au-Au/TiO 2 system. Importantly, especially for the half and saturated coverages, there is a broadening of X peaks overlapping with the TiO 2 state ranging from - 3.0 eV to the Fermi level, suggesting a strong interaction between the surface and bimetallic cluster. Also of particular interest is the adsorptive mechanism where the X- TiO 2 interaction is the main driving force at the initial stage of the adsorption process, whereas the X- X interaction controls the process as the coverage increases. © Editorial office of Acta Physico-Chimica Sinica.

Keyword:

Bimetallic cluster; Density functional theory; TiO 2 (110) surface

Community:

  • [ 1 ] [Zhao, W.-N.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
  • [ 2 ] [Lin, H.-X.]Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, China
  • [ 3 ] [Li, Y.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
  • [ 4 ] [Hang, Y.-F.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
  • [ 5 ] [Huang, X.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
  • [ 6 ] [Chen, W.K.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China
  • [ 7 ] [Chen, W.K.]Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, China

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Source :

Acta Physico - Chimica Sinica

ISSN: 1000-6818

Year: 2012

Issue: 8

Volume: 28

Page: 1861-1868

0 . 8 6 9

JCR@2012

1 0 . 8 0 0

JCR@2023

JCR Journal Grade:4

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 1

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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