Supplementary data for 'Role of crowded surfaces in microkinetic modeling of CO2 methanation on nickel'

This repository contains: MKM folder: DFT-optimized geometries of all important intermediates and transsition states of the microkinetic model constructed for the publication ‘Role of crowded surfaces in microkinetic modelling of CO2 methanation on nickel’. lateral_interaction folder: DFT-optimized geometries of all important intermediates and transsition states of the microkinetic model constructed for the publication ‘Role of crowded surfaces in microkinetic modelling of CO2 methanation on nickel’. The excel sheets contains all energies and frequencies used in the MKM and to study the lateral interactions. accompanying paper: https://pubs.acs.org/doi/10.1021/acscatal.5c07963