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author:

Xu, X.-L. (Xu, X.-L..) [1] | Chen, W.-K. (Chen, W.-K..) [2] | Wang, X. (Wang, X..) [3] | Lu, C.-H. (Lu, C.-H..) [4] | Li, Y. (Li, Y..) [5]

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Scopus PKU CSCD

Abstract:

The adsorption of NO on spinel-type CuCr2O4 (100) surface has been studied within the framework of density functional theory (DFT). Four possible on-top sites designated as surface Cu and Cr, surface Osuf and subsurface Osub were considered. The results show that Cu site and Cr site adsorptions through N-down are energetically active with adsorption energies 98.1 kJ · mol-1 and 92.9 kJ · mol-1, respectively. For active sites, Cu site and Cr site, N-down adsorption is preferred than the O-down one and the latter is considered to be physisorption. The red shifts for N-O bond toke place at the two orientations. The Mulliken population analysis indicates NO molecules lose electrons. NO 2π antibonding orbitals get electrons for adsorptions at Cu site and Cr site by means of density of states analysis. We also further discussed the bonding mechanism for NO adsorptions at active Cu site and Cr site of CuCr 2O4 (100) surface.

Keyword:

(100) surface; Adsorption; DFT; NO; Spinel-type oxide CuCr2O4

Community:

  • [ 1 ] [Xu, X.-L.]Department of Chemistry, Fuzhou University, Fuzhou 350002
  • [ 2 ] [Chen, W.-K.]Department of Chemistry, Fuzhou University, Fuzhou 350002
  • [ 3 ] [Wang, X.]Department of Chemistry, Fuzhou University, Fuzhou 350002
  • [ 4 ] [Lu, C.-H.]China Academy of Engineering Physics, Mianyang, Sichuan 621900
  • [ 5 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350002

Reprint 's Address:

  • [Xu, X.-L.]Department of Chemistry, Fuzhou University, Fuzhou 350002

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Source :

Chinese Journal of Inorganic Chemistry

ISSN: 1001-4861

Year: 2007

Issue: 8

Volume: 23

Page: 1375-1381

0 . 5 6 9

JCR@2007

0 . 8 0 0

JCR@2023

JCR Journal Grade:4

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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