Published November 3, 2022
| Version v1
Dataset
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Simulation data associated to the manuscript "Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions"
Authors/Creators
- 1. Collège de France
- 2. Sorbonne University
- 3. Université de Paris
- 4. Robert
Description
Contains input files used to perform the simulations of the article:
Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions
Florian Dorchies, Alessandra Serva, Dorian Crevel, Jérémy de Freitas, Nikolaos Kostopoulos, Marc Robert, Ozlem Sel, Mathieu Salanne and Alexis Grimaud
*ChemRxiv*, 2022
https://doi.org/ 10.26434/chemrxiv-2022-wjsbs-v2
Each folder contains 2 input files for MetalWalls, which is available [here](https://gitlab.com/ampere2/metalwalls). The corresponding systems are the following:
- Bulk liquids:
- Acetonitrile - water - LiClO4
- Acetonitrile - water - LiClO4 with cyclooctene
- Acetonitrile - water - TBAClO4
- Acetonitrile - water - TBAClO4 with cyclooctene
- Liquids in contact with gold electrodes:
- Acetonitrile - water - LiClO4
- Acetonitrile - water - LiClO4 with cyclooctene
- Acetonitrile - water - TBAClO4
- Acetonitrile - water - TBAClO4 with cyclooctene
Files
Files
(76.3 MB)
| Name | Size | Download all |
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md5:2a191b31310784cebd6e4b59d006ddcb
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76.3 MB | Download |