The role of adsorbed oxygen for the ethane oxidative dehydrogenation on NiO(110) and (100) surface: A DFT theoretical study
NiO based catalysts possess superior low-temperature (below 450 °C) reactivity and fine C2H4 yield (46% at 400 °C) for oxidative oxidation of ethane. The DFT + U method is employed to explore reaction pathways of C2H6 over NiO(100) and NiO(110) surface. The reaction follows the Mars-van Krevelen mec...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-01-01
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| Series: | Catalysis Communications |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1566736722001807 |