会议论文详细信息
2018 5th International Conference on Advanced Composite Materials and Manufacturing Engineering | |
Competition Mechanism Study of Mg+H2O and MgO+H2O Reaction | |
Chen, Yongkang^1 ; An, Zhentao^1 ; Chen, Minghua^2 | |
Army Engineering University, Shijiazhuang Campus, Shijiazhuang | |
050003, China^1 | |
Ordnance Technology Research Institute, Shijiazhuang | |
050003, China^2 | |
关键词: B3LYP/6-311++G; Competition mechanism; Magnesium/water; Optimized geometries; Reaction mechanism; Stationary points; Transition state; | |
Others : https://iopscience.iop.org/article/10.1088/1757-899X/394/2/022015/pdf DOI : 10.1088/1757-899X/394/2/022015 |
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来源: IOP | |
【 摘 要 】
Magnesium/water reaction and Magnesia/water reaction mechanism are investigated theoretically. The optimized geometries and frequencies of the stationary points of two reaction are calculated at B3LYP/6-311++G(d,p) level. The transition state and intermediate are confirmed. The potential energy surfaces of two reactions are calculated. It is shown that Magnesia will react with water firstly.
【 预 览 】
Files | Size | Format | View |
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Competition Mechanism Study of Mg+H2O and MgO+H2O Reaction | 165KB | download |