首页|O2 adsorption on Fe3O4(110)surface and effect of gangue element Al doping:combined study of binding experiment and ab initio molecular dynamics
O2 adsorption on Fe3O4(110)surface and effect of gangue element Al doping:combined study of binding experiment and ab initio molecular dynamics
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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 Fe3O4 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 A12O3 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 Fe3O4 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.
Department of Physics,National University of Defense Technology,Changsha 410128,Hunan,China
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国家自然科学基金国家自然科学基金Beijing New-Star Plan of Science and TechnologyCentral Universities Foundation of ChinaGuangdong Basic and Applied Basic Research Fund Joint Regional Funds-Youth Foundation Projects中国博士后科学基金
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