Pt+促进丙烷1,2-脱氢气相反应路径中结构和能量学的理论分析
Journal of Hubei University(Natural Science Edition)(2016)
Abstract
采用密度泛函理论方法UB3LYP,结合相对论赝势,优化Pt+活化丙烷1,2-脱氢反应路径中各基元步骤涉及的反应物、中间体、过渡态和产物的几何构型,并在同一水平上计算其振动频率和能量.结果表明,整个反应路径放热195.7 kJ/mol,决速步骤是第二个C-H键的活化,能垒是48.7 kJ/mol.说明1,2脱氢反应在常温常压下特别容易进行,计算结果与实验观察的结果一致.
MoreKey words
activation of Propane,2-dehydrogenation pathway,gas-phase platinum ion catalysis,the reaction mechanism,density functional theory
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