TY - DATA
T1 - Data underlying the publication: Solvent-mediated outer-sphere CO2 electro-reduction mechanism over Ag111 surface
PY - 2022/03/03
AU - Vivek Sinha
AU - Elena Khramenkova
AU - Evgeny Pidko
UR - https://data.4tu.nl/articles/dataset/Data_underlying_the_publication_Solvent-mediated_outer-sphere_CO2_electro-reduction_mechanism_over_Ag111_surface/19142303/1
DO - 10.4121/19142303.v1
KW - CO2 reduction
KW - outersphere electron transfer
KW - electrocatalysis
KW - density functional theory
KW - Ab Initio Molecular Dynamics Calculations
KW - multiscale modelling approach
N2 - 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.
ER -