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Organic H2 formation at atomic to basin scales: predictions and ground-truthing

Summary

The paper combines geochemical sampling, fluid inclusions, and interpretive modelling to trace abiotic organic dihydrogen (H\(_2\)\(_\mathrm{ORG}\)) from atomic-scale organic maturation arguments up to basin-scale migration and exploration implications. A. C. T. van Duin and M. Kowalik are coauthors on molecular-modelling elements referenced at high level in the abstract. The wiki body below follows the published article PDF at pdf_path and the p1–2 extract where they align; deeper simulation protocol detail (engines, thermostats, training sets) should be confirmed in the full text rather than inferred here.

Methods

  • Integrated workflow (abstract): Analytical, experimental, and modelling lines are combined; specifics of each pipeline (instruments, basins, simulation setup) are not in the p1–2 extract.
  • Concepts: “Dead carbon” / anthracite as a prolific H\(_2\)\(_\mathrm{ORG}\) precursor facies; aromatic growth at high maturity conjectured to yield H radicals that form H\(_2\) and/or ethane from methane; mineral catalysis argued to enhance aromatization in models.
  • Ground-truthing: Gas from cores/cuttings and fluid inclusions (abstract and introduction in extract), including examples tied to Songliao, Westphalian anthracite, and Cooper Basin locales.

Findings

  • Basin example (abstract): In the Shahezi Formation (Songliao), methane persists while precursors are consumed, yet H\(_2\)\(_\mathrm{ORG}\) remains sparse despite substantial conversion—attributed to expulsion into carrier pathways and/or loss to reactions.
  • Inclusions (abstract): H\(_2\) is scarce in source facies (Westphalian anthracite example); lateral migration of H\(_2\)\(_\mathrm{ORG}\) away from sources is inferred for the Cooper Basin.
  • Exploration conclusion (abstract): Commercial exploitation of in-situ H\(_2\)\(_\mathrm{ORG}\) from source rocks is judged unlikely.
  • The narrative ties “dead carbon” / anthracite maturity to radical-mediated H\(_2\) release hypotheses and uses ground-truthing datasets to argue that basin plumbing and loss pathways—not only generation kinetics—control observed H\(_2\) prospectivity (read against the full PDF; version-of-record pagination may differ from this repository’s pdf_path filename).

Limitations

Atomistic workflow detail (software, ensembles, and whether ReaxFF vs other engines appear in supplementary sections) must be taken from the full PDF/SI—this page only guarantees alignment with the abstract-level framing in the extract. Basin narratives integrate migration, loss, and generation terms that are not reducible to a single kinetic rate without reservoir mass-balance context from the full text. Fluid-inclusion compositions reflect trapping histories; do not equate sparse H₂ in source rocks with low generation rates without paleo migration analysis.

Relevance to group

Van Duin / Kowalik participation links the work to Penn State reactive molecular modeling of organic systems in geochemical contexts.

Citations and evidence anchors

https://doi.org/10.1016/j.ijhydene.2025.150063 — Int. J. Hydrogen Energy (2025), article 150063.

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