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- W3150405401 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." @default.
- W3150405401 created "2021-04-13" @default.
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- W3150405401 date "2008-01-01" @default.
- W3150405401 modified "2023-09-25" @default.
- W3150405401 title "Theoretical Study of NO Dimer Adsorption and Dissociation on the CuCr_2O_4 (100) Surface" @default.
- W3150405401 hasPublicationYear "2008" @default.
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