Influence of temperature, surface composition and electrochemical environment on 2-propanol decomposition at the Co3O4 (001)/H2O interface

Ab initio molecular dynamics simulations of a single hydrated 2-propanol molecule were performed to study the role of temperature, surface structure and electrochemical environment for the oxidation of 2-propanol to acetone at the Co3O4 (001)/H2O interface. On the A-terminated and B-terminated surfa...

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Bibliographic Details
Main Authors: A.H. Omranpoor, T. Kox, E. Spohr, S. Kenmoe
Format: Article
Language:English
Published: Elsevier 2022-12-01
Series:Applied Surface Science Advances
Subjects:
Online Access:http://www.sciencedirect.com/science/article/pii/S266652392200109X