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采用密度泛函理论B3LYP方法,在6-311+G(d,p)基组水平上研究了Mg(NH2)2与MgH2的放氢反应机理,优化了反应过程中反应物、中间体、过渡态和产物的几何构型。为了获得更精确的能量信息,用QCISD/6-311+G(d,p)方法计算了各驻点的单点能,并对总能量进行了零点能矫正。频率分析结果和内禀反应坐标(IRC)分析结果证实了中间体和过渡态的正确性,确认了反应过程。结果分析表明,通道第1步氢取代a反应→第2步氢取代f反应→Mg3N2的异构反应的控制步骤活化能最低,是该反应的主要通道。
The mechanism of hydrogen evolution of Mg (NH2) 2 and MgH2 was studied at B3LYP density functional theory (B3LYP) level at 6-311 + G (d, p) level and the reactions of reactants, intermediates, State and product geometry. In order to get more accurate energy information, the single point energy of each stationary point was calculated by QCISD / 6-311 + G (d, p) method, and the total energy was corrected for zero point. The results of frequency analysis and intrinsic reaction coordinate (IRC) confirmed the correctness of the intermediates and transition states and confirmed the reaction process. The results show that the first step of the channel hydrogen substitution reaction a → the second step hydrogen substitution f reaction → Mg3N2 isomerization reaction control step activation energy is the lowest, is the main channel of the reaction.