%0 Generic
%A Sinha, Vivek
%A Khramenkova, Elena
%A Pidko, Evgeny
%D 2022
%T Data underlying the publication: Solvent-mediated outer-sphere CO2 electro-reduction mechanism over Ag111 surface
%U https://data.4tu.nl/articles/dataset/Data_underlying_the_publication_Solvent-mediated_outer-sphere_CO2_electro-reduction_mechanism_over_Ag111_surface/19142303/1
%R 10.4121/19142303.v1
%K CO2 reduction
%K outersphere electron transfer
%K electrocatalysis
%K density functional theory
%K Ab Initio Molecular Dynamics Calculations
%K multiscale modelling approach
%X 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.
%I 4TU.ResearchData