ReaxFF molecular dynamics investigation on the oxidation mechanism of Fe surface in supercritical CO2 mixed with O2

超临界流体 雷亚克夫 分子动力学 机制(生物学) 化学物理 化学 材料科学 化学工程 计算化学 有机化学 工程类 物理 量子力学 原子间势
作者
Junjie Zhou,Yang Yu,Yinsheng Yu
出处
期刊:Journal of CO2 utilization [Elsevier BV]
卷期号:65: 102224-102224 被引量:8
标识
DOI:10.1016/j.jcou.2022.102224
摘要

In the present study, the oxidation reaction of Fe surface in supercritical CO 2 (SCO 2 ) mixed with O 2 was studied at atomic scale by ReaxFF molecular dynamics simulation. The microscopic oxidation mechanism was explored, the charge evolution was observed and the effects of gas composition and temperature on the oxidation were determined. The results indicate that in the initial stage of the reaction, both of O 2 and SCO 2 molecules are adsorbed on the Fe surface, and O 2 reacts with Fe atoms prior to SCO 2 . The initial consumption rates of O 2 and SCO 2 increase with the increase of their content in the system. The reaction degrees of O 2 and SCO 2 increase with temperature. The consumption of SCO 2 is always greater than O 2 at different temperatures. The thermal motion of atoms rises significantly with the increase of temperature, which is beneficial to the oxidation reaction. The oxidation of Fe surface in SCO 2 mixed with and O 2 . • Oxidation mechanism of Fe surface in SCO 2 mixed with O 2 was explored at atomic scale. • Initial consumption rates of O 2 and SCO 2 increase with their content in the system. • Reaction degree of O 2 and SCO 2 increase with temperature.
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