Thermodynamic Feasibility Screening of Iron-Bearing Mineral Reactivity under underground hydrogen storage conditions

Description

This dataset supports the manuscript “Thermodynamic Feasibility Screening of Iron-Bearing Mineral Reactivity under Underground Hydrogen Storage Conditions.” It contains a reproducible Jupyter notebook and supplementary thermodynamic feasibility maps used to support the screening of H₂-driven redox reactions involving Fe-bearing minerals under underground hydrogen storage conditions. The Jupyter notebook provides a reproducible calculation template for the nontronite Fe²⁺-forming reductive dissolution reaction. It includes the brine composition, reaction setup, Reaktoro/Thermoddem speciation workflow, Henry’s-law calculation of dissolved H₂, reaction-quotient construction, non-standard reaction Gibbs free energy calculation, and graphical outputs. The supplementary PDF contains Supplementary Figures S1–S20, showing mineral-by-mineral thermodynamic feasibility maps for Fe²⁺-forming reductive dissolution reactions and Fe(0)-forming limiting-case reactions across pH 4–10, p(H₂) = 1–100 bar, and temperatures of 30, 60, and 90 °C. The files are intended to support reproducibility, transparency, and reuse of the thermodynamic screening approach described in the associated manuscript.

Steps to reproduce

1. Install Python, Jupyter Notebook or JupyterLab, Reaktoro, and the required Python packages. 2. Download the Thermoddem thermodynamic database. 3. Open `Supplementary Jupyter Notebook.ipynb` in Jupyter Notebook or JupyterLab. 4. Update the Thermoddem database path in the notebook so that it matches the local file location on your computer. 5. Run the notebook cells sequentially from top to bottom. 6. The notebook calculates aqueous activities using Reaktoro/Thermoddem, estimates dissolved H₂ using Henry’s law, constructs the reaction quotient, calculates non-standard reaction Gibbs energies, and generates summary outputs and figures for the example nontronite Fe²⁺-forming reaction. 7. To adapt the calculation to other Fe-bearing minerals, modify the reaction stoichiometry, standard reaction Gibbs energy values, temperature range, pH range, hydrogen pressure range, and plotting settings as indicated in the notebook.

Institutions

• Curtin University

  Western Australia, Perth

Categories

Licence