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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-12-01
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| Series: | Catalysts |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4344/14/1/25 |