2-Propanol Activation on the Low Index Co<sub>3</sub>O<sub>4</sub> Surfaces: A Comparative Study Using Molecular Dynamics Simulations

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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Bibliographic Details
Main Authors:	Amir Hossein Omranpoor, Stephane Kenmoe
Format:	Article
Language:	English
Published:	MDPI AG 2023-12-01
Series:	Catalysts
Subjects:	actives regions activation 2-propanol cobalt oxide Mars-van Krevelen
Online Access:	https://www.mdpi.com/2073-4344/14/1/25

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