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Abstract:
Theoretical simulation of the adsorption and dissociation of two NO molecules at the Cu2+, Cr3+ and bridge Cr3+ sites (b-Cr3+) on the normal spinel CuCr2O4 (100) surface has been carried out by density functional theory calculations. The results show that the formed N-down and O-down NO dimers are negatively charged. The formation of stable O-down dimers on the surface leads to the great elongation of N-O bond, which contributes to the NO reduction. The transition-state calculations indicate that the decomposition of O-down NO dimer at the b-Cr3+ site is most favorable and N2O is the major reduction product.
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Jiegou Huaxue
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2008
Issue: 8
Volume: 27
Page: 927-932
0 . 6 4 3
JCR@2008
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:3
Cited Count:
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 2
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