Article
Version 1
Preserved in Portico This version is not peer-reviewed
Structure and Reactivity of CoFe2O4(001)surfaces in Contact with a Thin Water Film
Version 1
: Received: 1 August 2022 / Approved: 2 August 2022 / Online: 2 August 2022 (08:18:40 CEST)
A peer-reviewed article of this Preprint also exists.
Kox, T.; Omranpoor, A.H.; Kenmoe, S. Structure and Reactivity of CoFe2O4(001) Surfaces in Contact with a Thin Water Film. Physchem 2022, 2, 321-333. Kox, T.; Omranpoor, A.H.; Kenmoe, S. Structure and Reactivity of CoFe2O4(001) Surfaces in Contact with a Thin Water Film. Physchem 2022, 2, 321-333.
Abstract
CoFe2O4 is a promissing catalytic material for many chemical reactions. We have used ab initio molecular dynamic simulations to study the structure and reactivity of the A- and B-terminations of the low index CoFe2O4 (001) surfaces to water adsorption at room temperature. Upon adsorption, water partly dissociates on both termination with a higher dissociation degree on the A- termination (30% versus 19%). The 2-fold coordinated Fe3+(tet) in the tetrahedral voids and the 5-fold coordinated Fe3+(oct) in the octahedral voids are the main active sites for water dissociation on the A- and B-termination, respectively. Molecular water, hydroxydes and surface OH resulting from proton transfer to surface oxygens are present on the surfaces. Both water free sur- face terminations undergo reconstruction. The outermost Fe3+(tet) on the A-termination and B-termination move towards the nearby unoccupied octahedral voids. In the presence of a thin film of 32 water molecules, the reconstructions are partially and completely lifted on the A- and B-termination, respectively.
Keywords
molecular dynamis; spinels; water adsorption
Subject
Chemistry and Materials Science, Physical Chemistry
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Comments (0)
We encourage comments and feedback from a broad range of readers. See criteria for comments and our Diversity statement.
Leave a public commentSend a private comment to the author(s)
* All users must log in before leaving a comment