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.

本数据集包含了针对水相中Ag111表面（Ag111 surface）存在双电层（electrical double layer）环境下的二氧化碳体系，通过密度泛函理论（density functional theory）、经典分子动力学（classical molecular dynamics）及从头算分子动力学（ab initio molecular dynamics）模拟所得到的轨迹与坐标数据。