Theoretical Studies on the Reduction of N2O by CO on FeO+ ((6)Sigma(+))
- 化学化工－已发表论文 
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 FcO(+) 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(O-2)(+) and OFeO+, were located during the reactions. While Fe (O-2)(+) is found to be more stable than OFeO+; the latter is shown to be more active than the former.