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author:

Yang, Y. (Yang, Y..) [1] | Lu, C. (Lu, C..) [2] | Huang, J. (Huang, J..) [3] | Li, Y. (Li, Y..) [4] | Chen, W. (Chen, W..) [5]

Indexed by:

Scopus PKU CSCD

Abstract:

The adsorption of H2O, OH, and O on the different sites of cubic ZrO2(110) surface has been studied with a periodic slab model by PW91 approach of GGA within the framework of density functional theory. The results showed that H2O molecule adsorption on cubic ZrO2(110) surface is dissociation adsorption when the adsorption model is bridge(H-up), and these H2O molecules form surface hydroxyl groups. The adsorption energy is 150.5 kJ/mol. The top(H-down) adsorption model is physical adsorption with an adsorption energy of 14.8 kJ/mol. The top site was found to be the most stable adsorption site for OH and O, and the calculated adsorption energy is 241.5 and 209.1 kJ/mol, respectively. The Milliken population, the density of states, and the stretch vibrational frequencies have also been analyzed.

Keyword:

Adsorption; Decomposition; Density functional theory; Water; Zirconium dioxide

Community:

  • [ 1 ] [Yang, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
  • [ 2 ] [Lu, C.]China Academy of Engineering Physics, Mianyang 621900, China
  • [ 3 ] [Huang, J.]Xingan No. 2 Middle School, Xingan 331300, China
  • [ 4 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
  • [ 5 ] [Chen, W.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China

Reprint 's Address:

  • [Chen, W.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China

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Source :

Chinese Journal of Catalysis

ISSN: 0253-9837

CN: 21-1601/O6

Year: 2009

Issue: 4

Volume: 30

Page: 328-334

0 . 7 8 6

JCR@2009

1 5 . 7 0 0

JCR@2023

JCR Journal Grade:3

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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