2-propanol Oxidation at Co₃O₄ (001)/H₂O Interface: Insights from ab initio Molecular Dynamics Simulation

The catalytic properties of the Co₃O₄ spinel for partial oxidation reactions have stimulated a great deal of interest in recent years. In order to gain more insight into the catalytic properties of the Co₃O₄ spinel, the oxidation of 2-propanol can serve as a model reaction. The reaction is simple enough to be studied in detail, yet sufficiently complex to provide selectivity for several possible reaction products. However, many such catalytic reactions take place not in the gas phase but rather in aqueous solution, for which knowledge in the literature is relatively limited. Therefore, we performed ab initio molecular dynamics simulations in order to study the oxidation of 2-propanol at the Co₃O₄(001)/H₂O interface. In particular, we investigated the impact of surface termination, electrochemical environment, temperature and reactant concentration or coverage. Our investigation revealed the adsorption sites for both terminations of Co₃O₄(001) surface. In addition, it has been shown that there is competition between 2-propanol and H₂O molecules for the adsorption sites. Furthermore, the B-termination has been found to be favourable for 2-propanol oxidation as a consequence of the formation of an ordered epitaxial water layer.