Competition Mechanism Study of Mg+H2O and MgO+H2O Reaction

2018 5th International Conference on Advanced Composite Materials and Manufacturing Engineering

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

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.