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Mechanistic insight into propane dehydrogenation into propylene over chromium (III) oxide by cluster approach and Density Functional Theory calculations
Toyese Oyegoke (1,*)
, Fadimatu Nyako Dabai (2) , Adamu Uzairu (3) , Baba El-Yakubu Jibril (4) (1) Chemical Engineering Department, Faculty of Engineering, Ahmadu Bello University, Zaria 234, Nigeria
(2) Chemical Engineering Department, Faculty of Engineering, Ahmadu Bello University, Zaria 234, Nigeria
(3) Chemistry Department, Faculty of Physical Sciences, Ahmadu Bello University, Zaria 234, Nigeria
(4) Chemical Engineering Department, Faculty of Engineering, Ahmadu Bello University, Zaria 234, Nigeria
(*) Corresponding Author
Received: 29 Sep 2020 | Revised: 30 Oct 2020 | Accepted: 04 Nov 2020 | Published: 31 Dec 2020 | Issue Date: December 2020
Abstract
A preliminary study to provides insight into the kinetic and thermodynamic assessment of the reaction mechanism involved in the non-oxidative dehydrogenation (NOD) of propane to propylene over Cr2O3, using a density functional theory (DFT) approach, has been undertaken. The result obtained from the study presents the number of steps involved in the reaction and their thermodynamic conditions across different routes. The rate-determining step (RDS) and a feasible reaction pathway to promote propylene production were also identified. The results obtained from the study of the 6-steps reaction mechanism for dehydrogenation of propane into propylene identified the first hydrogen abstraction and hydrogen desorption to be endothermic. In contrast, other steps that include propane’s adsorption, hydrogen diffusion, and the second stage of hydrogen abstraction were identified as exothermic. The study of different reaction routes presented in the energy profiles confirms the Cr-O (S1, that is, the reaction pathway that activates the propane across the Cr-O site at the alpha or the terminal carbon of the propane) pathway to be the thermodynamically feasible pathway for the production of propylene. The first hydrogen abstraction step was identified as the potential rate-determining step for defining the rate of the propane dehydrogenation process. This study also unveils that the significant participation of Cr sites in the propane dehydrogenation process and how the Cr high surface concentration would hinder the desorption of propylene and thereby promote the production of undesired products due to the stronger affinity that exists between the propylene and Cr-Cr site, which makes it more stable on the surface. These findings thereby result in Cr-site substitution suggestion to prevent deep dehydrogenation in propane conversion to propylene. This insight would aid in improving the catalyst performance.
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DOI: 10.5155/eurjchem.11.4.342-350.2045
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The Petroleum Technology Development Fund Abuja, Nigeria
Citations
[1]. Toyese Oyegoke, Fadimatu N. Dabai, Saidu M. Waziri, Adamu Uzairu, Baba Y. Jibril
Computational study of propene selectivity and yield in the dehydrogenation of propane via process simulation approach
Physical Sciences Reviews 0(0), , 2023
DOI: 10.1515/psr-2022-0242
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DOI Link: https://doi.org/10.5155/eurjchem.11.4.342-350.2045
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European Journal of Chemistry 2020, 11(4), 342-350 | doi: https://doi.org/10.5155/eurjchem.11.4.342-350.2045 | Get rights and content
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