Simulation data for the publication "Green Steel at Atomistic Scale: Ab Initio Simulation of Surface Reduction Mechanism of Wüstite (FeO) by Hydrogen"
Year: 2024
Type: article
Abstract: 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.
Authors: Li, Kejiang, Jiang, Chunhe
Institution: University of Science and Technology Beijing
Language: English
Subfield: Mechanical Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6949327282
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