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Data underlying the publication: Solvent-mediated outer-sphere CO2 electro-reduction mechanism over Ag111 surface

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.

Funding

ARC.CBBC 2016.008

ERC HORIZON 2020

History

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

Organizations

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering