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Molecular Simulation of H2, CO2 and CH4 Adsorption on Kerogen in Moisture-Rich Environments
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DOI：10.1016/j.petlm.2026.02.005.png)
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Abstract
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Understanding gas adsorption in organic-rich shales is critical for evaluating their role in CO2 sequestration and underground hydrogen storage. In this study, grand canonical Monte Carlo (GCMC) simulations were performed to investigate the adsorption behavior of carbon dioxide (CO2), methane (CH4), and hydrogen (H2) on Type II kerogen at two maturity levels (immature II-A and post-mature II-D) under both dry and moisture-rich conditions. Results show that CO2 consistently exhibits the strongest adsorption due to its quadrupole moment and interaction with heteroatom functional groups, followed by CH4, while H2 shows the weakest affinity governed by van der Waals forces. Kerogen maturity significantly enhances adsorption, with II-D outperforming II-A due to greater aromaticity and micropore volume. However, pre-adsorbed water sharply reduces adsorption of all gases by occupying polar sites and clustering within pores. Moisture reduces CO2 capacity by >98%, nearly eliminates CH4 uptake, and suppresses H2 to trace levels. Despite these reductions, moisture increases CO2/CH4 and CO2/H2 selectivity, as CO2 retains minimal residual adsorption while CH4 and H2 is almost completely excluded. These findings highlight the role of kerogen maturity and moisture in controlling gas storage, with key implications for optimizing CO2 sequestration and assessing the feasibility of shale formations for H2 storage.
Keywords:
H2 adsorption
CO2 adsorption
CH4 adsorption
Storage
Kerogen
Moisture
Molecular simulation
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