Hydrogen Diffusion in Organic-Rich Porous Media: Implications for Hydrogen Geo-storage

干酪根 氢气储存 油页岩 扩散 热扩散率 干气 努森扩散 化学 材料科学 环境科学 化学工程 化学物理 多孔性 热力学 废物管理 地质学 有机化学 烃源岩 物理 工程类 古生物学 构造盆地
作者
Arshad Raza,Saad Alafnan,Guenther Glatz,Muhammad Arif,Mohamed Mahmoud,Mohamed Gamal Rezk
出处
期刊:Energy & Fuels [American Chemical Society]
卷期号:36 (24): 15013-15022 被引量:19
标识
DOI:10.1021/acs.energyfuels.2c03070
摘要

Subsurface hydrogen storage for large-scale energy supply to decarbonize a variety of greenhouse gas-emitting activities is gaining momentum worldwide to combat climate change. Hydrogen's extensive range of flammable concentrations and low minimum ignition energy in air combined with its highly diffusive nature mandate implementation of comprehensive risk management protocols to maintain storage safety. In particular, the role of hydrogen diffusion process (self-diffusion) needs further investigation to understand H2 transport behavior and elude the associated risk of leakage for the long-term safety of the underground hydrogen storage process. Recent molecular simulation studies suggest that, compared to other subsurface storage options, depleted shale reservoirs may offer preferential storage characteristics due to excellent sealing and adsorption capabilities of shale. Data on hydrogen diffusion in organic (kerogen)-rich shale is scarce. Here, we applied molecular dynamics to compute hydrogen self-diffusivity in kerogen systems with different structures at various pressures, ranging from 3 to 41 MPa, and under an isothermal condition of 360 K. Two kerogen types of varying maturity (II-A and II-C) were utilized to create slit nanopores of 0.5 and 2 nm in size. The Knudsen number was calculated based on the mean free path and determined by the density values obtained from simulation to improve diffusion coefficient estimates. Results obtained indicate the Kn data in the range from 0.64 to 9.72, demonstrating that the main transport mechanism was transitional in nature. With increasing pressure, diffusivity declined regardless of the slit pore size or kerogen type. H2 diffusion was greater for the 2 nm pore system compared to both the 0.5 nm in II-A (0.004–0.02 cm2/s) and II-C (0.0037 to 0.019 cm2/s). In addition, for a fixed nanopore size, thermal maturity does not seem to impact diffusivity. Finally, simulation results were regressed to delineate a continuous description for diffusivity as a function of pressure. For curve fitting, R2 values were found to be 98 and 92% for 2 nm pore size of II-A and II-C, respectively, while 97 and 79% for 0.5 nm pore size of II-A and II-C, respectively. The results obtained are not only of interest for storage of hydrogen in shale but also for any subsurface hydrogen storage approach where a shale layer acts as a seal to form a trap.
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