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DFT calculations showed5-8 that the high activity of Cu+ in CuZSM-5 could be related to the high energy of the HOMO orbital of Cu+ in MFI and to the ð-back-donation of electrons from the d orbitals of Cu to ð* antibonding orbitals of NO,resulting in a distinct weakening and dissociation of the NdO bond.
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phu_grassman: ½ð±Ò+2, thanks for your time 2013-02-27 13:39:31
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