Mechanistic Insights for Dry Reforming of Methane on Cu/Ni Bimetallic Catalysts: DFT-Assisted Microkinetic Analysis for Coke Resistance
| العنوان: | Mechanistic Insights for Dry Reforming of Methane on Cu/Ni Bimetallic Catalysts: DFT-Assisted Microkinetic Analysis for Coke Resistance |
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| المؤلفون: | Nimir O. Elbashir, Ahmed Omran, Sun Hee Yoon, Murtaza Khan, Anjaneyulu Chatla, Minhaj Ghouri |
| المصدر: | Catalysts, Vol 10, Iss 1043, p 1043 (2020) Catalysts Volume 10 Issue 9 |
| بيانات النشر: | MDPI AG, 2020. |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | Reaction mechanism, bimetallic catalyst, Materials science, catalyst deactivation, Inorganic chemistry, dry reforming of methane (DRM), 02 engineering and technology, 010402 general chemistry, lcsh:Chemical technology, 01 natural sciences, Catalysis, Methane, lcsh:Chemistry, chemistry.chemical_compound, density functional theory (DFT), coke resistance, lcsh:TP1-1185, Ni2Cu (111), Physical and Theoretical Chemistry, Bimetallic strip, Carbon dioxide reforming, Coke, 021001 nanoscience & nanotechnology, Decomposition, 0104 chemical sciences, Catalytic cycle, chemistry, lcsh:QD1-999, and microkinetic, 0210 nano-technology |
| الوصف: | Density functional theory (DFT) calculations have been utilized to evaluate the complete reaction mechanism of methane dry reforming (DRM) over Ni2Cu (111) bimetallic catalyst. The detailed catalytic cycle on Ni2Cu (111) catalyst demonstrated superior coke resistance compared to pure Ni (111) and Ni2Fe (111) reported in the literature. Doping Cu in the Ni&ndash Ni network enhanced the competitive CH oxidation by both atomic O and OH species with the latter having only 0.02 eV higher than the 1.06 eV energy barrier required for CH oxidation by atomic O. Among the C/CH oxidation pathways, C* + O* &rarr CO (g) was the most favorable with an energy barrier of 0.72 eV. This was almost half of the energy barrier required for the rate-limiting step of CH decomposition (1.40 eV) and indicated enhanced coke deposition removal. Finally, we investigated the effect of temperature (800~1000 K) on the carbon deposition and elimination mechanism over Ni2Cu (111) catalyst. Under those realistic DRM conditions, the calculations showed a periodic cycle of simultaneous carbon deposition and elimination resulting in improved catalyst stability. |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 2073-4344 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3467652487ad36aae93cd5dde139ff6c https://www.mdpi.com/2073-4344/10/9/1043 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....3467652487ad36aae93cd5dde139ff6c |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 20734344 |
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