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author:

Zhao, Weina (Zhao, Weina.) [1] | Lin, Huaxiang (Lin, Huaxiang.) [2] (Scholars:林华香) | Li, Yi (Li, Yi.) [3] (Scholars:李奕) | Zhang, Yongfan (Zhang, Yongfan.) [4] (Scholars:章永凡) | Huang, Xin (Huang, Xin.) [5] | Chen, Wenkai (Chen, Wenkai.) [6] (Scholars:陈文凯)

Indexed by:

EI Scopus SCIE CSCD

Abstract:

Oxide-supported transition metal systems have been the subject of enormous interest due to the improvement of catalytic properties relative to the separate metal. Thus in this paper, we embark on a systematic study for Pd-n (n = 1-5) clusters adsorbed on TiO2(110) surface based on DFT-GGA calculations utilizing periodic supercell models. A single Pd adatom on the defect-free surface prefers to adsorb at a hollow site bridging a protruded oxygen and a five-fold titanium atom along the [(1) over bar 10] direction, while Pd dimer is located on the channels with the Pd-Pd bond parallel to the surface. According to the transition states (TSs) search, the adsorbed Pd trimer tends to triangular growth mode, rather than linear mode, while the Pd-4 and Pd-5 clusters prefer three-dimensional (3D) models. However, the oxygen vacancy has almost no influence on the promotion of Pd-n cluster nucleation. Additionally, of particular significance is that the Pd-TiO2 interaction is the main driving force at the beginning of Pd nucleation, whereas the Pd-Pd interaction gets down to control the growth process of Pd cluster as the cluster gets larger. It is hoped that our theoretical study would shed light on further designing high-performance TiO2 supported Pd-based catalysts.

Keyword:

adsorption density functional theory palladium cluster TiO2(110) surface

Community:

  • [ 1 ] [Zhao, Weina]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 2 ] [Li, Yi]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 3 ] [Zhang, Yongfan]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 4 ] [Huang, Xin]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 5 ] [Chen, Wenkai]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 6 ] [Lin, Huaxiang]Fuzhou Univ, State Key Lab Breeding Base, Fujian Prov Key Lab Photocatalysis, Fuzhou 350002, Fujian, Peoples R China
  • [ 7 ] [Li, Yi]Fuzhou Univ, State Key Lab Breeding Base, Fujian Prov Key Lab Photocatalysis, Fuzhou 350002, Fujian, Peoples R China
  • [ 8 ] [Chen, Wenkai]Fuzhou Univ, State Key Lab Breeding Base, Fujian Prov Key Lab Photocatalysis, Fuzhou 350002, Fujian, Peoples R China

Reprint 's Address:

  • 陈文凯

    [Chen, Wenkai]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China

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Source :

JOURNAL OF NATURAL GAS CHEMISTRY

ISSN: 1003-9953

Year: 2012

Issue: 5

Volume: 21

Page: 544-555

1 . 4 0 5

JCR@2012

2 . 3 9 8

JCR@2014

JCR Journal Grade:2

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 10

SCOPUS Cited Count: 11

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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