A bifunctional catalyst for direct CO2 conversion to clean fuels: Mechanistic insights and a comprehensive kinetic model
The escalating global concern over CO2 emissions has spurred extensive research aimed at developing innovative solutions for capturing, storing, and utilizing CO2, crucial for establishing a closed carbon loop. Thermo-catalytic CO2 hydrogenation stands out as a promising approach, though challenged...
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Elsevier
2024-12-01
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| Series: | Fuel Processing Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S037838202400122X |
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| author | Masoud Safari Yazd Jafar Towfighi Darian |
| author_facet | Masoud Safari Yazd Jafar Towfighi Darian |
| author_sort | Masoud Safari Yazd |
| collection | DOAJ |
| description | The escalating global concern over CO2 emissions has spurred extensive research aimed at developing innovative solutions for capturing, storing, and utilizing CO2, crucial for establishing a closed carbon loop. Thermo-catalytic CO2 hydrogenation stands out as a promising approach, though challenged by CO2's high stability, hindering the production of heavy liquid hydrocarbons. This study explores the design and performance of a bifunctional cobalt-based catalyst, promoted by Ru and supported by multiple shells of carbon, mesoporous silica, and ceria for CO2 hydrogenation in the Modified Fischer-Tropsch Synthesis (MFTS) route. Through meticulous characterization and evaluation, the catalyst demonstrates suitable textural properties, reducibility, and dispersion of active sites, promoting CO2 conversion and selectivity towards heavier hydrocarbons, highlighting the significance of catalyst design and operating conditions. The catalyst exhibits notable stability across catalyst deactivation, attributed to its thermal conductivity provided by SiC matrices. SiC-supported catalysts play a pivotal role in enhancing the efficiency, selectivity, and stability of CO2 hydrogenation catalysts. Moreover, in this study, through meticulous evaluation of elementary reactions based on molecular dynamic (MD) computations, a detailed mechanism for MFTS is presented. Key to this mechanism is the H-assisted CO2 dissociation pathway, supported by computational analysis. The pathway involves sequential reactions starting from CO2 adsorption on catalyst sites, followed by successive transformations leading to the formation of hydrocarbon building blocks. Ultimately, a developed MFTS kinetic model based on the MD-evaluated mechanism, which accurately predicts product selectivity across various operational conditions, indicating its robustness and reliability, is presented. |
| format | Article |
| id | doaj-art-583388d08cfc42999fc7c78316394925 |
| institution | Kabale University |
| issn | 0378-3820 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Fuel Processing Technology |
| spelling | doaj-art-583388d08cfc42999fc7c783163949252024-12-01T05:06:29ZengElsevierFuel Processing Technology0378-38202024-12-01266108152A bifunctional catalyst for direct CO2 conversion to clean fuels: Mechanistic insights and a comprehensive kinetic modelMasoud Safari Yazd0Jafar Towfighi Darian1Faculty of Chemical Engineering, Department of Process, Tarbiat Modares University, P.O. Box: 14115-143, Tehran, IranCorresponding author.; Faculty of Chemical Engineering, Department of Process, Tarbiat Modares University, P.O. Box: 14115-143, Tehran, IranThe escalating global concern over CO2 emissions has spurred extensive research aimed at developing innovative solutions for capturing, storing, and utilizing CO2, crucial for establishing a closed carbon loop. Thermo-catalytic CO2 hydrogenation stands out as a promising approach, though challenged by CO2's high stability, hindering the production of heavy liquid hydrocarbons. This study explores the design and performance of a bifunctional cobalt-based catalyst, promoted by Ru and supported by multiple shells of carbon, mesoporous silica, and ceria for CO2 hydrogenation in the Modified Fischer-Tropsch Synthesis (MFTS) route. Through meticulous characterization and evaluation, the catalyst demonstrates suitable textural properties, reducibility, and dispersion of active sites, promoting CO2 conversion and selectivity towards heavier hydrocarbons, highlighting the significance of catalyst design and operating conditions. The catalyst exhibits notable stability across catalyst deactivation, attributed to its thermal conductivity provided by SiC matrices. SiC-supported catalysts play a pivotal role in enhancing the efficiency, selectivity, and stability of CO2 hydrogenation catalysts. Moreover, in this study, through meticulous evaluation of elementary reactions based on molecular dynamic (MD) computations, a detailed mechanism for MFTS is presented. Key to this mechanism is the H-assisted CO2 dissociation pathway, supported by computational analysis. The pathway involves sequential reactions starting from CO2 adsorption on catalyst sites, followed by successive transformations leading to the formation of hydrocarbon building blocks. Ultimately, a developed MFTS kinetic model based on the MD-evaluated mechanism, which accurately predicts product selectivity across various operational conditions, indicating its robustness and reliability, is presented.http://www.sciencedirect.com/science/article/pii/S037838202400122XModified Fischer-Tropsch synthesisCO2 hydrogenationBifunctional catalystMolecular dynamic evaluated mechanismMinimum energy pathwayKinetic model |
| spellingShingle | Masoud Safari Yazd Jafar Towfighi Darian A bifunctional catalyst for direct CO2 conversion to clean fuels: Mechanistic insights and a comprehensive kinetic model Fuel Processing Technology Modified Fischer-Tropsch synthesis CO2 hydrogenation Bifunctional catalyst Molecular dynamic evaluated mechanism Minimum energy pathway Kinetic model |
| title | A bifunctional catalyst for direct CO2 conversion to clean fuels: Mechanistic insights and a comprehensive kinetic model |
| title_full | A bifunctional catalyst for direct CO2 conversion to clean fuels: Mechanistic insights and a comprehensive kinetic model |
| title_fullStr | A bifunctional catalyst for direct CO2 conversion to clean fuels: Mechanistic insights and a comprehensive kinetic model |
| title_full_unstemmed | A bifunctional catalyst for direct CO2 conversion to clean fuels: Mechanistic insights and a comprehensive kinetic model |
| title_short | A bifunctional catalyst for direct CO2 conversion to clean fuels: Mechanistic insights and a comprehensive kinetic model |
| title_sort | bifunctional catalyst for direct co2 conversion to clean fuels mechanistic insights and a comprehensive kinetic model |
| topic | Modified Fischer-Tropsch synthesis CO2 hydrogenation Bifunctional catalyst Molecular dynamic evaluated mechanism Minimum energy pathway Kinetic model |
| url | http://www.sciencedirect.com/science/article/pii/S037838202400122X |
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