Hydrogen Diffusion in Slit Pores: Role of Temperature, Pressure, Confinement, and Roughness

Zheng, Ruyi; Germann, Timothy Clark; Gross, Michael Robert; Mehana, Mohamed Zakaria Saad

doi:10.1021/acs.energyfuels.4c04493

Title: Hydrogen Diffusion in Slit Pores: Role of Temperature, Pressure, Confinement, and Roughness

Journal Article · 22 October 2024 · Energy and Fuels

DOI: https://doi.org/10.1021/acs.energyfuels.4c04493 · OSTI ID:2476005

Zheng, Ruyi ^[1]; Germann, Timothy Clark ^[2];

^[2];

^[2]

Xi'an Jiaotong Univ., Shaanxi (China)
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Diffusion of hydrogen (H₂) is important to understand the leakage risk and transport behavior for H₂ geologic storage. We applied molecular dynamics simulations to investigate the influencing factors of H2 diffusion in the slit pores of calcite, hematite, and quartz, owing to their abundance. It is revealed that the H2 self-diffusion coefficient increases with the temperature, regardless of the type of pore minerals. The diffusion of H₂ in the 20 nm slit pores falls into the bulk diffusion regime when the pressure is 10 MPa. The self-diffusion of H₂ decreases with pressure in all three types of slit pores, following a power law model with the exponents ranging from -0.825 to -0.964. Furthermore, the impact of confinement on H₂ diffusion is more pronounced for the slit pores with stronger interactions with H₂-like calcite. The role of surface roughness in H₂ diffusion depends on the slit aperture. The rough surface enhances H₂ diffusion in the larger slit pores due to the enlarged effective pore space, whereas it weakens H₂ diffusion in the small slit pores due to stronger adsorption. These findings will fill the knowledge gap on the coupling effect of different factors influencing H₂ diffusion.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 2476005

Report Number(s):: LA-UR--24-26735

Journal Information:: Energy and Fuels, Journal Name: Energy and Fuels Journal Issue: 21 Vol. 38; ISSN 0887-0624

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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