O_(2) adsorption on Fe_(3)O_(4) (110) surface and effect of gangue element Al doping: combined study of binding experiment and ab initio molecular dynamics  

作　　者：Zheng-jian Liu Hui-qing Jiang Yao-zu Wang Jian-liang Zhang Hong-mei Qiao An-yang Zheng Fang-yu Guo 

机构地区：[1]School of Metallurgical and Ecological Engineering,University of Science and Technology Beijing,Beijing 100083,China [2]School of Intelligence Science and Technology,University of Science and Technology Beijing,Beijing 100083,China [3]Beijing Shougang Co.,Ltd.,Qian'an 064404,Hebei,China [4]Department of Physics,National University of Defense Technology,Changsha 410128,Hunan,China

出　　处：《Journal of Iron and Steel Research International》2024年第4期810-827,共18页

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.

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.

关 键 词：IRONMAKING Magnetite oxidation Interface reaction Adsorption-Gangue aluminum AIMD 

分 类 号：TG14[一般工业技术—材料科学与工程]