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[期刊论文]

Adsorption and decomposition of N2O on Cu/t-ZrO2(101) surfaces

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author:

Man, M. (Man, M..) [1] | Gu, J. (Gu, J..) [2] | Li, L. (Li, L..) [3] | Unfold

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Abstract:

The density functional theory and slab models have been applied to investigate the adsorption and dissociation of N2O on perfect t-ZrO2(101) and Cu/t-ZrO2(101) surfaces. The results indicated that N2O adsorption on the ZrO2(101) surface is physical adsorption. The first of sub-surface oxygen site is the most stable adsorption site for the Cu/ZrO2(101) surface, and when the coverage is 0.25 ML, the most stable models were obtained with adsorption energy of 155.8 kJ/mol. The adsorption of N2O on the Cu/t-ZrO2(101) surface by O-end is weak physical adsorption, and the N-end and parallel adsorption energy is 121.6 and 66.8 kJ/mol, respectively. Vibrational frequency and the Mulliken population were calculated, and the results indicated that the symmetric and antisymmetric vibrational frequencies are red-shifted and the charge transfers from Cu/t-ZrO2(101) to N2O after adsorption. The N-end and parallel dissociation process were considered and the parallel dissociation process is more feasible.

Keyword:

Adsorption; Copper; Density functional theory; Dissociation; Nitrous oxide tetragonal; Zirconia

Community:

  • [ 1 ] [Man, M.]Department of Chemistry, Fuzhou University, Fuzhou 350116, Fujian, China
  • [ 2 ] [Gu, J.]Department of Chemistry, Fuzhou University, Fuzhou 350116, Fujian, China
  • [ 3 ] [Li, L.]Department of Chemistry, Fuzhou University, Fuzhou 350116, Fujian, China
  • [ 4 ] [Lin, H.]Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, Fujian, China
  • [ 5 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350116, Fujian, China
  • [ 6 ] [Chen, W.]Department of Chemistry, Fuzhou University, Fuzhou 350116, Fujian, China

Reprint 's Address:

  • [Chen, W.]Department of Chemistry, Fuzhou University, Fuzhou 350116, Fujian, China

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Source :

Chinese Journal of Catalysis

ISSN: 0253-9837

CN: 21-1601/O6

Year: 2012

Issue: 11

Volume: 33

Page: 1850-1856

1 . 3 0 4

JCR@2012

1 5 . 7 0 0

JCR@2023

JCR Journal Grade:2

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count:

30 Days PV: 1

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