Research on aqueous illite-hydrogen interaction in hydrogen-rich environment by molecular dynamic simulation

W Wang and WZ Chen and JP Yang and XY Liu and YH Li, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 110, 664-676 (2024).

DOI: 10.1016/j.ijhydene.2025.02.261

This study employs molecular dynamics simulations to investigate the changing mechanisms in illite composition within a hydrogen-rich environment. The investigation focuses on the behavior of interlayer cations, the reaction products and rates, the bonding characteristics and quantities of hydrogen, and the structural evolution of illite under varying water content, hydrogen pressure, and temperature. The results indicate that the reaction leads to interlayer cationic dissociation, with hydrogen combining with oxygen atoms or hydroxyl groups detached from the illite matrix to produce a small number of water molecules. Water content influences the direction of the reaction equilibrium. An increase in hydrogen pressure will accelerate the reaction rate, thereby increasing both water generation and hydrogen consumption. At room temperature, the reaction between hydrogen and illite is relatively weak, but the reaction rate and product yield rise with increasing temperature. The role of hydrogen in this process is primarily to participate in the formation of non-bridging and bridging hydroxyl groups in the silica-aluminum framework of illite, which contributes to the generation of environmental water or intermediate products. This reaction process expands and disrupts illite's layer parallel structure, creating additional hydrogen binding sites and increasing hydrogen consumption. This study offers valuable insights into the potential risks associated with hydrogen rock reactions in underground hydrogen storage projects.

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