cff-version: 1.2.0
abstract: "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."
authors:
  - family-names: Sinha
    given-names: Vivek
  - family-names: Khramenkova
    given-names: Elena
    orcid: "https://orcid.org/0000-0002-4060-1615"
  - family-names: Pidko
    given-names: Evgeny
    orcid: "https://orcid.org/0000-0001-9242-9901"
title: "Data underlying the publication: Solvent-mediated outer-sphere CO2 electro-reduction mechanism over Ag111 surface"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/19142303.v1
license: CC0
date-released: 2022-03-03