Mathematical Modeling of Self-Oscillations in Ethane Oxidation over Nickel Full article
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Kinetics and Catalysis
ISSN: 0023-1584 , E-ISSN: 1608-3210 |
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| Output data | Year: 2016, Volume: 57, Number: 1, Pages: 113-124 Pages count : 12 DOI: 10.1134/S0023158415060142 | ||||
| Tags | ethane, heterogeneous catalysis, mathematical modeling, nickel catalyst, oxidation, self-oscillations | ||||
| Authors |
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| Affiliations |
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Funding (2)
| 1 | Federal Agency for Scientific Organizations | 81 |
| 2 | Council for Grants of the President of the Russian Federation | НШ-5340.2014.3 |
Abstract:
The methodology of constructing a phenomenological model for complex heterogeneous catalytic reactions is described in detail. The proposed approach is applicable to development of mathematical models describing the onset of self-oscillations in hydrocarbon oxidation on the transition metal surface. The approach is based on construction of a microkinetic scheme taking into account the formation of main reaction products and intermediates, on estimation of the heat of reaction, activation energy, and preexponential factor for elementary steps and includes development and a subsequent analysis of the corresponding mathematical model. Catalytic reactions are considered in the ideal adsorption layer approximation without taking into account the relationship between coverages and spatial coordinates. Accordingly, the mathematical model is an independent system of ordinary differential equations. This methodology is used to develop a point (lumped) model for ethane oxidation over nickel, which is based on a 36-step microkinetic scheme taking into account the oxidation and reduction of nickel and the formation of total (CO2 and H2O) or partial (CO and H2) ethane oxidation products, as well as the dehydrogenation of ethane into ethylene. The proposed model predicts the onset of self-oscillations in this reaction at atmospheric pressure in the temperature range from 850 to 1400 K. The kinetic oscillations are caused by the cyclic oxidation and reduction of nickel. The self-oscillations of the reaction rate are accompanied by oscillations of the catalyst temperature. The results of modeling are compared with experimental data.
Cite:
Ustyugov V.V.
, Kaichev V.V.
, Lashina E.A.
, Chumakova N.A.
, Bukhtiyarov V.I.
Mathematical Modeling of Self-Oscillations in Ethane Oxidation over Nickel
Kinetics and Catalysis. 2016. V.57. N1. P.113-124. DOI: 10.1134/S0023158415060142 WOS Scopus РИНЦ AN OpenAlex
Mathematical Modeling of Self-Oscillations in Ethane Oxidation over Nickel
Kinetics and Catalysis. 2016. V.57. N1. P.113-124. DOI: 10.1134/S0023158415060142 WOS Scopus РИНЦ AN OpenAlex
Original:
Устюгов В.В.
, Каичев В.В.
, Лашина Е.А.
, Чумакова Н.А.
, Бухтияров В.И.
Математическое моделирование автоколебаний в реакции окисления этана на никеле
Кинетика и катализ. 2016. Т.57. №1. С.115-127. DOI: 10.7868/S0453881115060155 РИНЦ OpenAlex
Математическое моделирование автоколебаний в реакции окисления этана на никеле
Кинетика и катализ. 2016. Т.57. №1. С.115-127. DOI: 10.7868/S0453881115060155 РИНЦ OpenAlex
Dates:
| Submitted: | Oct 10, 2014 |
| Published print: | Jan 1, 2016 |
| Published online: | Mar 30, 2016 |
Identifiers:
| Web of science: | WOS:000373228300014 |
| Scopus: | 2-s2.0-84962150111 |
| Elibrary: | 27145585 |
| Chemical Abstracts: | 2016:506866 |
| OpenAlex: | W2332238964 |