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Significance A combined experimental/computational approach provides deep mechanistic insight into an unprecedented cluster-mediated N−H coupling mimicking the industrially extremely important ammonia synthesis from N2 and H2 (the “Haber–Bosch” process) at room temperature. Crucial steps were identified for both the forward reactions (i.e., the activation of N2 ) and the backward process (i.e., the Ta2 + -mediated decomposition of NH3 ). The central intermediate for either path corresponds to Ta2 N2 + , a four-membered ring with alternating Ta and N atoms. The root cause of tantalum’s ability to bring about nitrogen fixation and its coupling with H2 under mild conditions has been identified by state-of-the-art quantum chemical calculations.

Ta2+-mediated ammonia synthesis from N2and H2at ambient temperature

Ta₂⁺-mediated ammonia synthesis from N₂and H₂at ambient temperature