Adsorption-Induced Deformation in Microporous Kerogenby Hydrogen and Methane: Implications for Underground Hydrogen Storage

Accurately assessing the adsorption and diffusion behaviors of H₂, CH₄, and their mixtures are essential for estimating underground hydrogen storage (UHS). This understanding is critical for the safe and efficient storage of H₂ in depleted shale gas reservoirs. Although H₂ adsorption in kerogen has been extensively studied, adsorption-induced swelling remains unexplored in UHS. In this study, we investigate adsorption mechanisms using Lagrangian and Eulerian approaches and analyze diffusion in kerogen through molecular simulations. Our results reveal that in the presence of cushion gases like CH₄, which exhibit stronger adsorption than H₂, neglecting kerogen deformation can lead to an underestimation of storage capacity by approximately 40%. Furthermore, increasing pressure makes H₂ adsorption behavior deviate from the consistent swelling trend that is observed with CH₄, with kerogen either swelling or contracting depending on the pore size. Simulations also predict that H₂ self-diffusion coefficient in porous kerogen is 1 order of magnitude higher than CH₄. These findings highlight the importance of incorporating kerogen flexibility into the modeling of UHS involving multiple gas species to improve the accuracy and safety of H₂ storage operations in shale reservoirs.