Geological hydrogen is emerging as a promising clean energy resource, but finding commercial quantities is challenging due to complex hydrogen production, migration, and accumulation dynamics in the subsurface. This study applies Monte Carlo simulation and an XGBoost regression model to assess the influence of various formations, geologic provinces, tectonic plate types, and boundary conditions on hydrogen concentrations. Key predictors identified include formation type, geological province, and proximity to province boundaries, respectively, highlighting the role of spatial relationships in hydrogen retention and potential lateral migration.
Monte Carlo simulations indicate that ophiolites, orogenic belts, and passive margins hold the highest hydrogen potential, particularly within ≈133 km of certain geological province boundaries. These regions provide favorable geological settings due to active fault preservation, ultramafic rock serpentinization, and sedimentary basin storage, which enhance hydrogen generation, migration, and trapping. In contrast, cratons and magmatic provinces exhibit minimal retention, primarily due to their stable geological history, lack of reactive lithologies, and limited faulting, which restricts both hydrogen generation and trapping.
Tectonic influences further shape hydrogen distribution, with rigid plates and convergent boundaries emerging as prime exploration targets due to their association with faulting, subduction-related fluid migration, and structural traps that facilitate hydrogen retention. Transform boundaries show moderate potential, as fault movement can create migration pathways but may also enhance leakage. In contrast, divergent boundaries exhibit the lowest retention capacity, as continuous extensional activity and high permeability allow hydrogen to escape rather than accumulate. These findings provide a data-driven framework for optimizing hydrogen exploration by prioritizing high-prospect zones while refining future investigation strategies. This research supports the development of geological hydrogen as a viable, clean energy resource, contributing to the global energy transition.