摘要
At high temperature,the chemical reaction mechanism at the interface of magnetite and the influence mechanism of gangue element Al on the oxidation performance of magnetite are not clear.In addition,due to the limitation of existing experimental equipment,it is difficult to clarify the interface reaction mechanism in the oxidation process and the influence mechanism of Al on the surface oxidation reaction of Fe_(3)O_(4) at an atomic scale at high temperature.The surface oxidation reaction mechanism of magnetite and the influence mechanism of Al on the oxidation of magnetite were studied by experiments and AIMD(ab initio molecular dynamics).The experimental results show that the existence of Al_(2)O_(3) will reduce the initial oxidation temperature and comprehensive oxidation performance of magnetite.The AIMD results show that aluminum can accelerate the interface reaction rate of Fe_(3)O_(4) in the high-temperature oxidation atmosphere,but the strong Al-O binding ability is not conducive to the transfer of O atoms in the oxidation process.
基金
the National Natural Science Foundation of China(52174291 and 52204335)
the Beijing New-Star Plan of Science and Technology(Z211100002121115)
the Central Universities Foundation of China(06500170)
the Guangdong Basic and Applied Basic Research Fund Joint Regional Funds-Youth Foundation Projects(2020A1515111008)
the China Postdoctoral Science Foundation(2021M690369)for their financial assistance.
