Impact of Solvation on the Structure and Reactivity of the Co3O4 (001)/H2O Interface: Insights From Molecular Dynamics Simulations
The spinel Co3O4 has many beneficial properties for potential use in catalysis. In operando, water is always present and alters the properties of the catalyst. We have used ab initio molecular dynamics to understand the effect of water and solvation on the structure and reactivity of the Co3O4 (001)...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2020-11-01
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| Series: | Frontiers in Energy Research |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fenrg.2020.604799/full |