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采用量子化学中的从头计算法 ,研究了金属镍对催化裂化催化剂的污染特性 ,建立了镍与烃分子发生脱氢反应的量子化学计算模型 ,确定了反应的速控步骤 ,并着重研究了镍价态变化 (Ni0 ,Ni+,Ni2 +)对烃分子脱氢反应活性的影响规律。通过计算得出Ni0 ,Ni+,Ni2 +在脱氢反应速控步骤的活化能分别为 2 15 .0 85kJ/mol,32 0 .0 0 5kJ/mol和 6 5 0 .5 0 2kJ/mol,显示出低价镍脱氢活性强的特点。这与标准轻油微反活性评价实验结果相吻合
The ab initio calculation method in quantum chemistry was used to study the pollution characteristics of catalytic nickel catalyzed by nickel metal. A quantum chemical calculation model for the dehydrogenation of nickel and hydrocarbon molecules was established. The rate-controlling steps of the reaction were confirmed. The nickel Effect of valence changes (Ni0, Ni +, Ni2 +) on the dehydrogenation reactivity of hydrocarbon molecules. The calculated activation energies of Ni0, Ni + and Ni2 + in the rate-controlling step of dehydrogenation reaction are respectively 2 15 .0 85kJ / mol, 32 0 .0 05kJ / mol and 650.502kJ / mol. A cheap nickel dehydrogenation activity of the characteristics. This is consistent with the experimental results of the standard light oil microreactivity assessment