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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 O-suf and subsurface O,,) were considered. The results show that Cu site and Cr site adsorptions through N-down are energetically active with adsorption energies 98.1 kJ center dot mol(-1), and 92.9 kJ center dot 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 2 pi 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 CuCr2O4 (100) surface.
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CHINESE JOURNAL OF INORGANIC CHEMISTRY
ISSN: 1001-4861
CN: 32-1185/O6
Year: 2007
Issue: 8
Volume: 23
Page: 1375-1381
0 . 5 6 9
JCR@2007
0 . 8 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:4
Cited Count:
WoS CC Cited Count: 1
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 0
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