Research data for "Electrochemical Potential Pulses Steer the CO2 Reduction Reaction Selectivity on Single-Atom Centers of Ti3C2Tx MXene by Surface Reconstruction"

This dataset supports the paper "Electrochemical Potential Pulses Steer the CO2 Reduction Reaction Selectivity on Single-Atom Centers of Ti3C2Tx MXene by Surface Reconstruction" () The dataset contais: Inputs and outputs of the different DFT calculations Python scripts to analyze the DFT results and to create the figures in the paper.