2-Propanol Activation on the Low Index Co<sub>3</sub>O<sub>4</sub> Surfaces: A Comparative Study Using Molecular Dynamics Simulations
We used ab initio molecular dynamics simulations to compare the activation of 2-propanol on the low index Co<sub>3</sub>O<sub>4</sub> (111), (110) and (001) surfaces in dry conditions. The thermal and surface assisted decomposition of a film of 2-propanol to 2-propoxide on th...
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| Format: | Article |
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MDPI AG
2023-12-01
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| Series: | Catalysts |
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| Online Access: | https://www.mdpi.com/2073-4344/14/1/25 |
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| author | Amir Hossein Omranpoor Stephane Kenmoe |
| author_facet | Amir Hossein Omranpoor Stephane Kenmoe |
| author_sort | Amir Hossein Omranpoor |
| collection | DOAJ |
| description | We used ab initio molecular dynamics simulations to compare the activation of 2-propanol on the low index Co<sub>3</sub>O<sub>4</sub> (111), (110) and (001) surfaces in dry conditions. The thermal and surface assisted decomposition of a film of 2-propanol to 2-propoxide on the B-termination of each surface was monitored and analyzed. The investigations suggest an activity order of Co<sub>3</sub>O<sub>4</sub> (111) > (110) > (001). On all surfaces, the Co<sup>3+</sup> serve as adsorption sites. On the B-terminated (111) surface, full dissociation of all 2-propanol molecules at the interface is observed, accompanied by a Mars-van Krevelen-type mechanism upon pre-hydroxylation of the surface. The active regions show Co<sup>3+</sup>–O<sub>2-propoxide</sub>–Co<sup>2+</sup> bridges where the coordinatively unsaturated Co<sup>2+</sup> ions also participate in the adsorption and decomposition of 2-propanol. On the (110) surface, 2-propanol dissociation is driven by temperature, which activates the two-fold coordinatively unsaturated surface oxygens. The (001) surface on which almost no dissociation occurs is the least active. No formation of acetone is observed in the simulations conditions on all surfaces. |
| first_indexed | 2024-03-08T11:02:31Z |
| format | Article |
| id | doaj.art-c1888a6223574665b18c7dbfc184cf3b |
| institution | Directory Open Access Journal |
| issn | 2073-4344 |
| language | English |
| last_indexed | 2024-03-08T11:02:31Z |
| publishDate | 2023-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Catalysts |
| spelling | doaj.art-c1888a6223574665b18c7dbfc184cf3b2024-01-26T15:39:47ZengMDPI AGCatalysts2073-43442023-12-011412510.3390/catal140100252-Propanol Activation on the Low Index Co<sub>3</sub>O<sub>4</sub> Surfaces: A Comparative Study Using Molecular Dynamics SimulationsAmir Hossein Omranpoor0Stephane Kenmoe1Department of Theoretical Chemistry, University of Duisburg-Essen, D-45141 Essen, GermanyDepartment of Theoretical Chemistry, University of Duisburg-Essen, D-45141 Essen, GermanyWe used ab initio molecular dynamics simulations to compare the activation of 2-propanol on the low index Co<sub>3</sub>O<sub>4</sub> (111), (110) and (001) surfaces in dry conditions. The thermal and surface assisted decomposition of a film of 2-propanol to 2-propoxide on the B-termination of each surface was monitored and analyzed. The investigations suggest an activity order of Co<sub>3</sub>O<sub>4</sub> (111) > (110) > (001). On all surfaces, the Co<sup>3+</sup> serve as adsorption sites. On the B-terminated (111) surface, full dissociation of all 2-propanol molecules at the interface is observed, accompanied by a Mars-van Krevelen-type mechanism upon pre-hydroxylation of the surface. The active regions show Co<sup>3+</sup>–O<sub>2-propoxide</sub>–Co<sup>2+</sup> bridges where the coordinatively unsaturated Co<sup>2+</sup> ions also participate in the adsorption and decomposition of 2-propanol. On the (110) surface, 2-propanol dissociation is driven by temperature, which activates the two-fold coordinatively unsaturated surface oxygens. The (001) surface on which almost no dissociation occurs is the least active. No formation of acetone is observed in the simulations conditions on all surfaces.https://www.mdpi.com/2073-4344/14/1/25actives regionsactivation2-propanolcobalt oxideMars-van Krevelen |
| spellingShingle | Amir Hossein Omranpoor Stephane Kenmoe 2-Propanol Activation on the Low Index Co<sub>3</sub>O<sub>4</sub> Surfaces: A Comparative Study Using Molecular Dynamics Simulations Catalysts actives regions activation 2-propanol cobalt oxide Mars-van Krevelen |
| title | 2-Propanol Activation on the Low Index Co<sub>3</sub>O<sub>4</sub> Surfaces: A Comparative Study Using Molecular Dynamics Simulations |
| title_full | 2-Propanol Activation on the Low Index Co<sub>3</sub>O<sub>4</sub> Surfaces: A Comparative Study Using Molecular Dynamics Simulations |
| title_fullStr | 2-Propanol Activation on the Low Index Co<sub>3</sub>O<sub>4</sub> Surfaces: A Comparative Study Using Molecular Dynamics Simulations |
| title_full_unstemmed | 2-Propanol Activation on the Low Index Co<sub>3</sub>O<sub>4</sub> Surfaces: A Comparative Study Using Molecular Dynamics Simulations |
| title_short | 2-Propanol Activation on the Low Index Co<sub>3</sub>O<sub>4</sub> Surfaces: A Comparative Study Using Molecular Dynamics Simulations |
| title_sort | 2 propanol activation on the low index co sub 3 sub o sub 4 sub surfaces a comparative study using molecular dynamics simulations |
| topic | actives regions activation 2-propanol cobalt oxide Mars-van Krevelen |
| url | https://www.mdpi.com/2073-4344/14/1/25 |
| work_keys_str_mv | AT amirhosseinomranpoor 2propanolactivationonthelowindexcosub3subosub4subsurfacesacomparativestudyusingmoleculardynamicssimulations AT stephanekenmoe 2propanolactivationonthelowindexcosub3subosub4subsurfacesacomparativestudyusingmoleculardynamicssimulations |