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Electrowinning for Room-Temperature Ironmaking: Mapping the Electrochemical Aqueous Iron Interface

Data and atomic structures in support of the publication "Electrowinning for Room-Temperature Ironmaking: Mapping the Electrochemical Aqueous Iron Interface", Kavalsky and Viswanathan, J. Phys. Chem. C. (2024) (in press)

The repository is organized as follows:

  1. terrace_pourbaix/

    • thermo_data.json: json containing the following quantities for each phase to construct the 110 surface Pourbaix diagram:

      • dG0: free energy of the surface at 0 V vs SHE and pH = 0
      • area: area of the surface in constructing the surface phase in units of per surface atom
      • ne: number of electrons produced in forming the phase (ie. -ve is a reduction reaction and +ve is a oxidation reaction)
      • nH: number of protons produced in forming the phase (ie. -ve consumes protons and +ve produces protons)

    • {COVERAGE}{ADSORBATE}.traj: ase Trajectory files for the most thermodynamically stable surface phase at COVERAGE ML for ADSORBATE

  2. step_pourbaix/

    • step_thermo_data.json: json containing the following quantities for each phase to construct the 210 surface Pourbaix diagram:

      • dG0: free energy of the surface at 0 V vs SHE and pH = 0
      • area: area of the surface in constructing the surface phase in units of per surface atom
      • ne: number of electrons produced in forming the phase (ie. -ve is a reduction reaction and +ve is a oxidation reaction)
      • nH: number of protons produced in forming the phase (ie. -ve consumes protons and +ve produces protons)

    • {COVERAGE}{ADSORBATE}.traj: ase Trajectory files for the most thermodynamically stable surface phase at COVERAGE ML for ADSORBATE. N.B. All step phases used here have the terrace fully hydrogenated

  3. terrace_deposition/

    • {NUM_Fe_ATOMS_DEPOSITED}.traj: ase Trajectory files for modeling iron electrodeposition on the 110 terrace with NUM_Fe_ATOMS_DEPOSITED deposited on the surface

  4. step_deposition/

    • {NUM_Fe_ATOMS_DEPOSITED}.traj: ase Trajectory files for modeling iron electrodeposition on the 210 terrace with NUM_Fe_ATOMS_DEPOSITED deposited on the surface

  5. terrace_absorption/

    • surfaceH.traj: ase Trajectory file of the structure for hydrogen adsorbed on the surface

    • undershortbridge.traj: ase Trajectory file of the structure for hydrogen buried under the short bridge

    • hydrogenated_surfaceH.traj: ase Trajectory file of the hydrogenated 110 surface

    • hydrogenated_undershortbridge.traj: ase Trajectory file for hydrogen buried under the short bridge of a hydrogenated surface

  6. step_absorption/

    • understep.traj: ase Trajectory file of the structure for hydrogen buried under the step

    • beside_step.traj: ase Trajectory file of the hydrogen placed beside the step edge

    • near_step.traj: ase Trajectory file of the hydrogen placed near the step edge

    • hydrogenated_understep.traj: ase Trajectory file for hydrogen buried under the step bridge of a hydrogenated surface