Revealing the Roles of Heat Transfer, Thermal Dynamics, and Reaction Kinetics in Hydrogenation/Dehydrogenation Processes for Mg-Based Metal Hydride Hydrogen Storage

Hydrogen is critical for achieving carbon neutrality as a clean energy source. However, its low ambient energy density poses challenges for storage, making efficient and safe hydrogen storage a bottleneck. Metal hydride-based solid-state hydrogen storage has emerged as a promising solution due to its high energy density, low operating pressure, and safety. In this work, the thermodynamic and kinetic characteristics of the hydrogenation and dehydrogenation processes are investigated and analyzed in detail, and the effects of initial conditions on the thermochemical hydrogen storage reactor are discussed. Multiphysics field modeling of the magnesium-based hydrogen storage tank was conducted to analyze the reaction processes. Distributions of temperature and reaction rate in the reactor and temperature and pressure during the hydrogen loading process were discussed. Radially, wall-adjacent regions rapidly dissipate heat with short reaction times, while the central area warms into a thermal plateau. Inward cooling propagation shortens the plateau, homogenizing temperatures—reflecting inward-to-outward thermal diffusion and exothermic attenuation, alongside a reaction rate peak migrating from edge to center. Axially, initial uniformity transitions to bottom-up thermal expansion after 60 min, with sustained high top temperatures showing nonlinear decay under ∆ t = 20 min intervals, where cooling rates monotonically accelerate. The greater the hydrogen pressure, the shorter the period of the temperature rise and the steeper the curve, while lower initial temperatures preserve local maxima but shorten plateaus and cooling time via enhanced thermal gradients.