Simulation data for the publication "Green Steel at Atomistic Scale: Ab Initio Simulation of Surface Reduction Mechanism of Wüstite (FeO) by Hydrogen"

This archive contains the simulation data for the publication "Green Steel at Atomistic Scale: Ab Initio Simulation of Surface Reduction Mechanism of Wüstite (FeO) by Hydrogen".It contains four folders: 1. '1_EOS_test' folder This folder contains the Python scripts for EOS analysis. 2. '2_Meta-100' folder This folder contains the cp2k and plumed scripts to conduct metadynamics simulations for the FeO(100)-H2 system. The corresponding simulation results are also included. 3. '3_Meta-111' folder This folder contains the cp2k and plumed scripts to conduct metadynamics simulations for the FeO(111)-H2 system. The corresponding simulation results are also included. 4. '4_IR_test' folder This folder contains the scripts used to calculate the IR spectroscopy of FeO-H2 surface structures.