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

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.