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With the intensification of environmental problems and the growth of demand for clean energy, hydrogen (H₂) is attracting attention as a clean energy source. Underground hydrogen storage (UHS) has become a research hotspot due to its large-scale storage capacity and low cost. Shale shows great potential in UHS due to its abundant nanopores and organic matter adsorption capacity. In this study, the GCMC simulation method was used to characterize the rough surface (amplitude 0–1.5 nm) of shale kerogen by sinusoidal corrugated graphite model, and the adsorption behavior of hydrogen at 333.15 K and 2.5–35 MPa was systematically analyzed. It was found that the adsorption density of H₂ increased with the increase of pressure and roughness. The rough surface forms a high-density adsorption layer in the grooved area with high potential energy, while the convex surface does the opposite. The increase of roughness leads to an increase in the excess adsorption capacity of H₂ and an increase in storage capacity, but a decrease in recovery efficiency. This study provides a theoretical basis for optimizing hydrogen storage in shale.

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Effect of Shale Organic Nanopore Surface Roughness on Hydrogen Adsorption Based on Molecular Simulation and Enlightenment of Hydrogen Storage Optimization

  • 会议论文

  • 发表日期：

    2026年

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  • Jiarui Li,
  • Junyao Bao,
  • Jing Wu,
  • Shaofeng Ning,
  • Jingkai Cui,
  • Shiyuan Zhan,
  • Xiaoguang Wang

摘要

With the intensification of environmental problems and the growth of demand for clean energy, hydrogen (H₂) is attracting attention as a clean energy source. Underground hydrogen storage (UHS) has become a research hotspot due to its large-scale storage capacity and low cost. Shale shows great potential in UHS due to its abundant nanopores and organic matter adsorption capacity. In this study, the GCMC simulation method was used to characterize the rough surface (amplitude 0–1.5 nm) of shale kerogen by sinusoidal corrugated graphite model, and the adsorption behavior of hydrogen at 333.15 K and 2.5–35 MPa was systematically analyzed. It was found that the adsorption density of H₂ increased with the increase of pressure and roughness. The rough surface forms a high-density adsorption layer in the grooved area with high potential energy, while the convex surface does the opposite. The increase of roughness leads to an increase in the excess adsorption capacity of H₂ and an increase in storage capacity, but a decrease in recovery efficiency. This study provides a theoretical basis for optimizing hydrogen storage in shale.