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

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

Journal

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

Output data

Year: 2024, Volume: 63, Number: 4, Pages: 1784-1801 Pages count : 18 DOI: 10.1021/acs.iecr.3c02647

Authors

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

Affiliations

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

Funding (1)

Ministry of Science and Higher Education of the Russian Federation

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 & Engineering Chemistry Research. 2024. V.63. N4. P.1784-1801. DOI: 10.1021/acs.iecr.3c02647 WOS Scopus РИНЦ OpenAlex

Submitted:	Jul 30, 2023
Accepted:	Nov 23, 2023
Published online:	Dec 7, 2023
Published print:	Jan 31, 2024

Web of science:	WOS:001155510900001
Scopus:	2-s2.0-85180078944
Elibrary:	64526474
OpenAlex:	W4389436373

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