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author:

Zhao Wei-Na (Zhao Wei-Na.) [1] | Lin Hua-Xiang (Lin Hua-Xiang.) [2] (Scholars:林华香) | Li Yi (Li Yi.) [3] (Scholars:李奕) | Zhang Yong-Fan (Zhang Yong-Fan.) [4] (Scholars:章永凡) | Huang Xin (Huang Xin.) [5] | Chen Wen-Kai (Chen Wen-Kai.) [6] (Scholars:陈文凯)

Indexed by:

Scopus SCIE PKU CSCD

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 x 2) TiO2(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 (theta= 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 TiO2(110) surface than it is to create a monolayer of Au-Au clusters, even though the adsorption energy of the Pt-Au/TiO2 adsorption system is smaller in comparison with that of the Au-Au/TiO2 system. Importantly, especially for the half and saturated coverages, there is a broadening of X peaks overlapping with the TiO2 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-TiO2 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.

Keyword:

Bimetallic cluster Density functional theory TiO2(110) surface

Community:

  • [ 1 ] [Zhao Wei-Na]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 2 ] [Li Yi]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 3 ] [Zhang Yong-Fan]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 4 ] [Huang Xin]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 5 ] [Chen Wen-Kai]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China
  • [ 6 ] [Lin Hua-Xiang]Fuzhou Univ, Fujian Prov Key Lab Photocatalysis, State Key Lab Breeding Base, Fuzhou 350002, Peoples R China
  • [ 7 ] [Chen Wen-Kai]Fuzhou Univ, Fujian Prov Key Lab Photocatalysis, State Key Lab Breeding Base, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 陈文凯

    [Chen Wen-Kai]Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350116, Peoples R China

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Source :

ACTA PHYSICO-CHIMICA SINICA

ISSN: 1000-6818

CN: 11-1892/O6

Year: 2012

Issue: 8

Volume: 28

Page: 1861-1868

0 . 8 6 9

JCR@2012

1 0 . 8 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 1

SCOPUS Cited Count: 1

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

Online/Total:126/10019752
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