The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/19142303

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

Dataset

• Theoretical and Computational Chemistry
• Inorganic Chemistry

Ab Initio Molecular Dynamics Calculations, CO2 reduction, density functional theory, electrocatalysis, multiscale modelling approach, outersphere electron transfer

CC0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Vivek Sinha, Elena Khramenkova , Evgeny Pidko

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.

• 2022-03-03 first online, published, posted

4TU.ResearchData

AIMD data is presented as a zipped file in .tar format DFT data is presented as a zipped file in tar.gz format

Solvent-mediated outer-sphere CO2 electro-reduction mechanism over Ag111 surface

• ARC.CBBC 2016.008
• ERC HORIZON 2020

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