Carbochlorination mechanism of low-grade titanium slag: Ab initio molecular dynamic simulation

Deng, Peilin; Liu, Dachun; Chen, Xiumin; Jiang, Wenlong; Kong, Lingxin; Li, Liang

doi:10.1016/j.jmrt.2022.01.032

Cited by 5 publications

(1 citation statement)

References 24 publications

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“…From the above study, it can be seen that the first principle molecular dynamics method is a more effective means to study the reaction mechanism and crystal structure evolution of the gas-solid reaction process. [14,15] Based on this method, the migration mechanism of ions during the oxidation of magnetite with the addition of MgO can be investigated.…”

Section: Introductionmentioning

confidence: 99%

Inhibition Mechanism of MgO Addition on High‐Temperature Oxidation of Magnetite: Density Functional Theory and Ab Initio Molecular Dynamics Methods Joint Research and Experimental Verification

Wang

Zhang

Niu

et al. 2023

steel research int.

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In order to investigate and analyze the effect of MgO gangue on the surface adsorption and oxidation behavior of magnetite, the physicochemical properties of substances in the magnetite oxidation process are investigated in this study by using thermogravimetric experiments, density functional theory, and ab initio molecular dynamics methods (AIMD) methods. The oxidation mechanism of magnetite and the inhibition mechanism of magnesium oxide on the oxidation properties of magnetite are elucidated. The results of the thermogravimetric experimental study show that the initial oxidation temperature of magnetite tends to increase with the increase of MgO content. At the same time, the presence of MgO leads to the migration of oxidation reactions to the high‐temperature region. AIMD study shows that the presence of the gangue element Mg prolongs the adsorption and dissociation time of O2 molecules on the surface and reduces the interfacial chemical reaction rate of Fe3O4. Moreover, the chemical bonds formed in the system after doping Mg atom are more stable, which is not conducive to the migration of oxygen atoms between Fe3O4 crystal structures, thus affecting the comprehensive oxidation performance of minerals.

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Section: Introductionmentioning

confidence: 99%