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

IF 2.9 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
M. S. Akram, M. Usman, F. S. AlHumaidan
{"title":"Mathematical and Kinetic Study of Horiuti-Polanyi Reaction Mechanism for the Methylcyclohexane Dehydrogenation Over Various Pt/Al2O3 Catalysts","authors":"M. S. Akram, M. Usman, F. S. AlHumaidan","doi":"10.46793/match.89-1.049a","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Match-Communications in Mathematical and in Computer Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.46793/match.89-1.049a","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

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.
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
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。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
CiteScore
4.40
自引率
26.90%
发文量
71
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.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信