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The report of near-ambient superconductivity in nitrogen-doped lutetiumhydrides could represent an epochal discovery, awaited for more than a century,possibly leading to inconceivable scientific and technological implications.However, after months since the first report, clear experimental andtheoretical confirmations are yet to come: The initially proposed compoundstructure fails to explain the superconducting behavior, calling for a shift inperspective. By means of machine-learning-accelerated force-field moleculardynamics, we explore the formation of H2 molecules in nitrogen-doped lutetiumhydride, demonstrating the active role of nitrogen in stabilizing this phase.Our density functional theory calculations show that the presence of hydrogenmolecules leads to a dynamically stable structure, characterized by asuperconducting phase requiring no applied pressure, although the predictedtemperatures are still much lower than room temperature. We believe that thepossibility to stabilize hydrogen in molecular form represents a new route toexplore disordered phases in hydrides and their transport properties at nearambient conditions.

Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?