Fundamental research on phase equilibrium concerning hydrogen storage process with liquid organic hydrogen carriers

Abstract Liquid organic hydrogen carrier (LOHC) technology stands as a pivotal solution to the challenges of hydrogen storage and transportation. However, the efficiency of its hydrogenation process has yet to meet the stringent requirements for practical applications. Consequently, an in‐depth understanding of hydrogen equilibrium concentration determination within LOHCs is crucial for optimizing the hydrogenation process. This work leverages the PE 2000 software to simulate literature data on the solubility of hydrogen in LOHCs, yielding comprehensive phase equilibrium data for hydrogen across various LOHCs. Cubic equations of state along with diverse mixing rules were employed to correlate the phase equilibrium data, calculating the corresponding binary interaction parameters and generating phase diagrams accordingly. The simulation outcomes were meticulously discussed to identify the optimal thermodynamic model for each system. Ultimately, a rational simulation methodology was established that accurately correlates experiment data of H 2 and LOHCs, offering a valuable reference for future studies in this domain.