不同Pt/Al2O3催化剂上horiti - polanyi反应甲基环己烷脱氢机理的数学和动力学研究

IF 2.9 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-08-01 DOI:10.46793/match.89-1.049a

M. S. Akram, M. Usman, F. S. AlHumaidan

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引用次数: 0

摘要

研究了Pt/AlO催化剂上甲基环己烷脱氢反应的horiut - polanyi (HP)反应机理。采用竞争、非竞争和联合竞争-非竞争三种HP机制对实验数据进行动力学建模。将第一个氢原子的损失作为反应速率的决定步骤，建立了相应的数学表达式，并与实验数据进行了拟合。采用FORTRAN程序，采用四阶龙格-库塔法求解相关微分方程，采用Marquardt算法进行参数估计。在87.96 kJ/mol的活化能下，得到了最符合动力学和统计学的HP动力学方程。用另外五种含pt的AlO催化剂测试了最合适的动力学模型，再次发现与实验数据吻合良好。

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Mathematical and Kinetic Study of Horiuti-Polanyi Reaction Mechanism for the Methylcyclohexane Dehydrogenation Over Various Pt/Al2O3 Catalysts

The Horiuti-Polanyi (HP) mechanism has been studied for the methylcyclohexane dehydrogenation reaction over a Pt/AlO catalyst. Three HP mechanistic schemes such as competitive, non-competitive, and combined-competitive-non-competitive were used in the kinetic modeling of the experimental data. The loss of first hydrogen atom was regarded as the rate-determining step and the mathematical expressions were developed and fitted against the data. A FORTRAN routine was employed where 4th order Runge-Kutta method was used to solve the related differential equation and Marquardt algorithm was used for the parametric estimation. A kinetically and statistically best-fit HP kinetic equation was obtained with 87.96 kJ/mol of activation energy. The best-fit kinetic model was tested with five additional Pt-containing AlO catalysts and yet again found in good agreement with the experimental data.

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来源期刊

Match-Communications in Mathematical and in Computer Chemistry 化学-化学综合

CiteScore

4.40

自引率

26.90%

发文量

审稿时长

2 months

期刊介绍： MATCH Communications in Mathematical and in Computer Chemistry publishes papers of original research as well as reviews on chemically important mathematical results and non-routine applications of mathematical techniques to chemical problems. A paper acceptable for publication must contain non-trivial mathematics or communicate non-routine computer-based procedures AND have a clear connection to chemistry. Papers are published without any processing or publication charge.