Introduction
------------

This README file contains information about the Ag_IL_dataset.zip file. The Ag_IL_dataset.zip file contains the Quantum ESPRESSO input files of the DFT calculation mentioned in the paper. The files are organized in the following folders:

- IL_adsorption_and_NEB
- CO2RR
- pseudos


File Content
------------

* IL_adsorption_and_NEB

This folder contains the input file for the adsorption of EMIM on the Ag(111) surface and the input files for the Nudged Elastic Band (NEB) calculations for the reaction of CO2 with EMIM/BMIM carbenes. The results of these calculations are reported in the main text in Section "Equilibrium CO2-Ag-ILs: comparison based on different IL counterions".


* CO2RR

This folder contains the input file for relax calculations of the reaction steps in Fig. 6, both with and without explicit EMIM molecule. The environ.in file for the implicit-solvent setup is also included. 


* pseudos

Used pseudopotentials.