Data underlying the publication: Solvent-mediated outer-sphere CO2 electro-reduction mechanism over Ag111 surface
doi: 10.4121/19142303.v1
The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future.
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doi: 10.4121/19142303
doi: 10.4121/19142303
Datacite citation style:
Sinha, Vivek; Khramenkova, Elena; Pidko, Evgeny (2022): Data underlying the publication: Solvent-mediated outer-sphere CO2 electro-reduction mechanism over Ag111 surface. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/19142303.v1
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Dataset
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licence

This dataset consists of trajectories and coordinates from density functional theory, classical molecular dynamics and ab initio molecular dynamics simulations of CO2 in water with an electrical double layer over the Ag111 surface.
history
- 2022-03-03 first online, published, posted
publisher
4TU.ResearchData
format
AIMD data is presented as a zipped file in .tar format
DFT data is presented as a zipped file in tar.gz format
associated peer-reviewed publication
Solvent-mediated outer-sphere CO2 electro-reduction mechanism over Ag111 surface
funding
- ARC.CBBC 2016.008
- ERC HORIZON 2020
organizations
TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering
DATA
files
- 1,615,402,496 bytes md5 AIMD.tar
- 1,505,222 bytes md5 DFT.tar.gz
- 879 bytes md5 README.md
- download all files (zip)