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Abstract：
The relaxation configurations of perfect and defect surface of TiO2 (110) were studied by DFT/B3LYP method. Three structures that O-2 adsorbed on TiO2(110) defect surface were optimized. Their adsorption energies, overlap populations and vibration frequences were calculated. The species induced after O-2 adsorption were presumed. The results are in good agreement with the experiments.
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ACTA CHIMICA SINICA
ISSN： 0567-7351
CN： 31-1320/O6
Year： 2003
Issue： 5
Volume： 61
Page： 705-710
0 . 6 4 3
JCR@2003
1 . 7 0 0
JCR@2023
ESI Discipline： CHEMISTRY;
JCR Journal Grade：3
Cited Count：
WoS CC Cited Count： 3
SCOPUS Cited Count：
ESI Highly Cited Papers on the List： 0 Unfold All
WanFang Cited Count：
Chinese Cited Count：
30 Days PV： 4
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