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Mechanical force‐induced N2 fixation is an emerging strategy for single‐step ammonia synthesis under room temperature and atmospheric pressure. Here, we demonstrate a simple and rapid approach to synthesize NH3 in the N2+H2+H2O system and illustrate the reaction mechanism by theoretical calculations. The NH3 generation rate can reach 2.847 mg L−1 h−1 with an NH4+ selectivity of 99.45 wt.%. The presence of H2 can inhibit oxidation reactions to form NO3− by‐products and promote proton generation from H2O dissociation. The calculated formation energy of H‐adatom and OH‐adatom from H2O cleavage is −2.86 eV in N2+H2+H2O system, much lower than that in N2+H2O system, verifying much easier dissociation of H2O molecules and significantly facilitated proton generation to enlarge the NH4+ yield. This work provides a simple approach to improve mechanochemical N2 fixation performance and highlights a proton generation enhancement mechanism.

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