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采用密度泛函理论方法考察了La-O团簇上超氧物种与过氧物种间转化的连接途径.单重态下,团簇上单个超氧物种可通过一系列臭氧物种转化为过氧物种,且转化能垒较高;三重态下,单个超氧物种则并无与过氧物种间连接的途径.然而,La-O团簇上两超氧物种间的相互作用及其转化也具单重态和三重态两条途径.三重态下,超氧物种可很容易地转化为过氧物种(O2+O2O22+O2),超氧物种与过氧物种处于快速的交换状态之中;单重态下,超氧物种转化为过氧物种则需较高的活化能垒,表明在单重态下这些氧物种具有较高的稳定性.
Density functional theory (DFT) method was used to investigate the transition pathway between superoxide species and peroxisomal species on La-O clusters. In singlet state, single superoxide species in clusters can be transformed into peroxisomal species by a series of ozone species , And the higher the energy conversion barrier was, and in the triplet state, there was no single pathway for the connection of oxygen species with the single superoxide species. However, the interactions and conversion of two superoxide species on La-O cluster were also single Heavy and triplet states.In the triplet state, the superoxide species can be easily converted into the peroxide species (O2 + O2O22 + O2), and the superoxide species and the peroxid species are rapidly exchanged. The singlet State, the conversion of superoxide species to superoxide species requires a higher activation energy barrier, indicating that these species have higher stability in the singlet state.