OEEFs precisely regulating the propane oxidation reaction catalyzed by O–Fe-corrolazine

Abstract

The oxidation of propane to produce propylene is a vital industrial process. However, traditional methods for producing propylene require harsh conditions such as high temperatures and pressures. These methods lead to high energy consumption, environmental pollution, and low product selectivity, resulting in difficulty in product separation and high cost. Thus, it is urgent to find new and efficient catalysts and regulatory means to catalyze the oxidation of propane to propanol or propylene with high efficiency and selectivity. Here, the mechanism of propane oxidation reaction catalyzed by O–Fe-corrolazine under mild conditions was investigated, and the precise modulation of its oxidation products by oriented external electric fields (OEEFs) was also explored. The calculations show that in the absence of OEEFs, O–Fe-corrolazine can catalyze propane conversion to propanol or propylene through OH transfer or dehydrogenation reactions, but its product selectivity is not high. However, the OEEFs can effectively regulate the reaction. Especially for the OEEFs in the direction of the Fe–O bond, increasing the negative electric field intensity significantly reduces the energy barrier for the dehydrogenation of the intermediate. This greatly increases the selectivity of propylene. Note that when the intensity of the OEEFs exceeds −0.007 a.u., the reaction does not go through the INT1, and directly generates propanol from T–S1, with its selectivity reaching 100%. Therefore, precise regulation of the propane oxidation reaction can be achieved through OEEFs.