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The role of molecular diffusion in hydrogen storage in gas reservoirs has been debated, with conflicting conclusions regarding its significance. This study employs detailed displacement models under conditions relevant to hydrogen storage in gas reservoirs. Methane, carbon-dioxide, and nitrogen were assumed to initially saturate the models. Hydrogen is injected in three limiting flow regimes, in a linear and anticline geometry, for homogeneous and heterogeneous cases. Results show that, for large-scale projects with cycle periods of a few months, molecular diffusion has a secondary quantitative impact and possibly falls within acceptable uncertainty tolerances. However, its role becomes increasingly important with increasing levels of heterogeneity and cycle periods. It is nearly certainly dominated in large-scale simulation by numerical dispersion which is manifested as artificially high mixing which can mislead analysis on field-scale. The study reconciles earlier studies and provides insights for accurate simulation practices at large-scales.