دورية أكاديمية
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: | Ahmed Omran, Sun Hee Yoon, Murtaza Khan, Minhaj Ghouri, Anjaneyulu Chatla, Nimir Elbashir |
| المصدر: | Catalysts, Vol 10, Iss 9, p 1043 (2020) |
| بيانات النشر: | MDPI AG, 2020. |
| سنة النشر: | 2020 |
| المجموعة: | LCC:Chemical technology LCC:Chemistry |
| مصطلحات موضوعية: | density functional theory (DFT), dry reforming of methane (DRM), Ni2Cu (111), bimetallic catalyst, coke resistance, catalyst deactivation, Chemical technology, TP1-1185, Chemistry, QD1-999 |
| 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–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* → 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. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 2073-4344 |
| Relation: | https://www.mdpi.com/2073-4344/10/9/1043; https://doaj.org/toc/2073-4344 |
| DOI: | 10.3390/catal10091043 |
| URL الوصول: | https://doaj.org/article/d5c37b91f7014d0c85bebc3061e1d570 |
| رقم الأكسشن: | edsdoj.5c37b91f7014d0c85bebc3061e1d570 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 20734344 |
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| DOI: | 10.3390/catal10091043 |