Chem. J. Chinese Universities
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WANG Yao, FU Gang, CHEN Ze-Ning, WAN Hui-Lin*
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Abstract: The reduction of N2O by CO was investigated at the level of B3LYP/6-311+G(2d)//B3LYP/6-31G(d), using FeO+ as a model catalyst. The calculation results show that FeO+ is an effective catalyst which can pick up the O atom from N2O and then deliver it to CO to accomplish the overall O-transfer. Two species, Fe(O2)+ and OFeO+, were located during the reactions. While Fe(O2)+ is found to be more stable than OFeO+; the latter is shown to be more active than the former.
Key words: FeO+, O-transfer, Reduction of N2O
CLC Number:
O641
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WANG Yao, FU Gang, CHEN Ze-Ning, WAN Hui-Lin*. Theoretical Studies on the Reduction of N2O by CO on FeO+(6Σ+)[J]. Chem. J. Chinese Universities, doi: .
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URL: http://www.cjcu.jlu.edu.cn/EN/
http://www.cjcu.jlu.edu.cn/EN/Y2008/V29/I12/2365
