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