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 |
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Elsevier
2023-01-01
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| Series: | Catalysis Communications |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1566736722001807 |
| _version_ | 1797956229015797760 |
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| author | Min Yang Liusai Huang Xintong Lv Tingting Yu Weiyu Song |
| author_facet | Min Yang Liusai Huang Xintong Lv Tingting Yu Weiyu Song |
| author_sort | Min Yang |
| collection | DOAJ |
| description | 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 mechanism. The significant difference of the hydrogen adsorption capacity derived from lattice oxygen leads to the changed the rate determining step. NiO(100) surface tends to form C2H4 because of a relative easier desorption process. This work provides a comprehensive understanding from the theoretical level for NiO-based catalysts during C2H6-ODH process. |
| first_indexed | 2024-04-10T23:46:45Z |
| format | Article |
| id | doaj.art-3be683a2510c41e9abf9f7b43d3101cc |
| institution | Directory Open Access Journal |
| issn | 1873-3905 |
| language | English |
| last_indexed | 2024-04-10T23:46:45Z |
| publishDate | 2023-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Catalysis Communications |
| spelling | doaj.art-3be683a2510c41e9abf9f7b43d3101cc2023-01-11T04:28:04ZengElsevierCatalysis Communications1873-39052023-01-01174106575The role of adsorbed oxygen for the ethane oxidative dehydrogenation on NiO(110) and (100) surface: A DFT theoretical studyMin Yang0Liusai Huang1Xintong Lv2Tingting Yu3Weiyu Song4Corresponding authors.; China University of Petroleum (Beijing), State Key laboratory of Heavy Oil Processing, Beijing, PR ChinaChina University of Petroleum (Beijing), State Key laboratory of Heavy Oil Processing, Beijing, PR ChinaChina University of Petroleum (Beijing), State Key laboratory of Heavy Oil Processing, Beijing, PR ChinaChina University of Petroleum (Beijing), State Key laboratory of Heavy Oil Processing, Beijing, PR ChinaCorresponding authors.; China University of Petroleum (Beijing), State Key laboratory of Heavy Oil Processing, Beijing, PR ChinaNiO 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 mechanism. The significant difference of the hydrogen adsorption capacity derived from lattice oxygen leads to the changed the rate determining step. NiO(100) surface tends to form C2H4 because of a relative easier desorption process. This work provides a comprehensive understanding from the theoretical level for NiO-based catalysts during C2H6-ODH process.http://www.sciencedirect.com/science/article/pii/S1566736722001807Oxidative dehydrogenationAdsorbed O2Oxygen vacancyDetermining step |
| spellingShingle | Min Yang Liusai Huang Xintong Lv Tingting Yu Weiyu Song The role of adsorbed oxygen for the ethane oxidative dehydrogenation on NiO(110) and (100) surface: A DFT theoretical study Catalysis Communications Oxidative dehydrogenation Adsorbed O2 Oxygen vacancy Determining step |
| title | The role of adsorbed oxygen for the ethane oxidative dehydrogenation on NiO(110) and (100) surface: A DFT theoretical study |
| title_full | The role of adsorbed oxygen for the ethane oxidative dehydrogenation on NiO(110) and (100) surface: A DFT theoretical study |
| title_fullStr | The role of adsorbed oxygen for the ethane oxidative dehydrogenation on NiO(110) and (100) surface: A DFT theoretical study |
| title_full_unstemmed | The role of adsorbed oxygen for the ethane oxidative dehydrogenation on NiO(110) and (100) surface: A DFT theoretical study |
| title_short | The role of adsorbed oxygen for the ethane oxidative dehydrogenation on NiO(110) and (100) surface: A DFT theoretical study |
| title_sort | role of adsorbed oxygen for the ethane oxidative dehydrogenation on nio 110 and 100 surface a dft theoretical study |
| topic | Oxidative dehydrogenation Adsorbed O2 Oxygen vacancy Determining step |
| url | http://www.sciencedirect.com/science/article/pii/S1566736722001807 |
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