Prediction of Alkyl Carbenium Ion Concentrations and Octane Number Increase in Heptane Hydroisomerization over a Pt/WO3/ZrO2 Catalyst | Sciact - CRIS-система Института катализа

Prediction of Alkyl Carbenium Ion Concentrations and Octane Number Increase in Heptane Hydroisomerization over a Pt/WO3/ZrO2 Catalyst Научная публикация

Журнал

Industrial and Engineering Chemistry Research
ISSN: 0888-5885 , E-ISSN: 1520-5045

Вых. Данные

Год: 2024, Том: 63, Номер: 4, Страницы: 1784–1801 Страниц : 18 DOI: 10.1021/acs.iecr.3c02647

Ключевые слова

Catalysts, Ions, Isomerization, Kinetic modeling, Reaction mechanisms

Авторы

Sotelo-Boyás Rogelio ¹ , Smolikov Mikhail D. ² , Shkurenok Violetta A. ² , Lavrenov Alexander V. ² , González-Garay Andrés ³ , Rosas-Trigueros Jorge L. ⁴ , Cázares-Marroquín José Francisco ¹

Организации

1	ESIQIE. Instituto Politécnico Nacional, Mexico City 07738, Mexico
2	Center of New Chemical Technologies BIC, Boreskov Institute of Catalysis, Omsk 644040, Russian Federation
3	Centre for Process Systems Engineering, Imperial College London, SW7 2AZ London, U.K.
4	Laboratorio Transdisciplinario de Investigación en Sistemas Evolutivos, ESCOM, Instituto Politécnico Nacional, Mexico City 07738, Mexico

Информация о финансировании (1)

Министерство науки и высшего образования Российской Федерации (с 15 мая 2018)

0239-2021-0006

The hydroisomerization of n-heptane is an alternative technological pathway to produce high-quality gasoline that can be improved through the development of suitable catalysts, kinetic modeling, and reactor optimization. In pursuit of this objective, a fundamental kinetic modeling of the hydroisomerization of n-heptane on a Pt/WO3/ZrO2 catalyst was carried out following the single-event kinetics methodology and considering a predominant monofunctional mechanism in which elementary steps on both Brønsted and Lewis acid sites were modeled. The reactions were carried out in a temperature range between 433.15 and 513.15 K at 15 bar. The elementary steps on acid sites were the rate-determining steps, and the rates of reactions were written in terms of the alkyl carbenium ion concentrations, without molecular relumping. Instead, a relumping was made at the carbenium ion level to directly follow the selectivity and conversion of each group of carbenium ion isomers. In this way, the concentrations of reaction intermediates on both Brønsted and Lewis acid sites can be monitored through the reactor without the need to develop and solve complex equations. The desorption of carbenium ions on both sites was found to be by far the fastest step. The simulation of the process showed that it is possible to increase the research octane number by 54.5 units for a recovery fuel of 90.4 vol %. Modeling at the carbenium ion level allows a high predictive capability of the simulator and can subsequently lead to more reliable design and optimization of hydroisomerization reactors.

Sotelo-Boyás R. , Smolikov M.D. , Shkurenok V.A. , Lavrenov A.V. , González-Garay A. , Rosas-Trigueros J.L. , Cázares-Marroquín J.F.
Prediction of Alkyl Carbenium Ion Concentrations and Octane Number Increase in Heptane Hydroisomerization over a Pt/WO3/ZrO2 Catalyst
Industrial and Engineering Chemistry Research. 2024. V.63. N4. P.1784–1801. DOI: 10.1021/acs.iecr.3c02647 WOS Scopus CAPlus OpenAlex

Поступила в редакцию:	30 июл. 2023 г.
Принята к публикации:	23 нояб. 2023 г.
Опубликована online:	7 дек. 2023 г.
Опубликована в печати:	31 янв. 2024 г.

Web of science:	WOS:001155510900001
Scopus:	2-s2.0-85180078944
Chemical Abstracts:	2023:2534282
OpenAlex:	W4389436373

БД	Цитирований
OpenAlex	1
Web of science	1
Scopus	1