Density functional theory study of two state reactivity of NO activation on Fe4 cluster
The reaction mechanism of Fe4 +NO (14-et and 16-et) was studied by using the B3LYP method combined with 6 -311 +G ( d, P) basis set. The geometry configurations of reactants, transition states and products on 14-et and 16-et potential energy surfaces ( PES) were acquired, and all the transition states were verified by the vibration analysis and the intrinsic reaction coordinate calculations ( IRC) . Comparing the reac-tion mechanisms on the two PESs, it is found that they are similar. The results showed that the reaction is a three-step reaction, and C1→TS1 is rate-limiting step. Because of the crossing point ( CP) between two PESs, the activation energy of reaction can be lowered effectively, which benefits the kinetic and thermodynamic aspects of this catalytic reaction.
Transition metal clustersFe4 clusterNODensity functional theoryTwo state reactivity
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