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• W2897150771 endingPage "11687" @default.
• W2897150771 startingPage "11680" @default.
• W2897150771 abstract "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 N 2 and H 2 (the “Haber–Bosch” process) at room temperature. Crucial steps were identified for both the forward reactions (i.e., the activation of N 2 ) and the backward process (i.e., the Ta 2 + -mediated decomposition of NH 3 ). The central intermediate for either path corresponds to Ta 2 N 2 + , 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 H 2 under mild conditions has been identified by state-of-the-art quantum chemical calculations." @default.
• W2897150771 created "2018-10-26" @default.
• W2897150771 creator A5059088310 @default.
• W2897150771 creator A5060581153 @default.
• W2897150771 creator A5063912388 @default.
• W2897150771 creator A5075777449 @default.
• W2897150771 date "2018-10-23" @default.
• W2897150771 modified "2023-10-12" @default.
• W2897150771 title "Ta ₂ ⁺ -mediated ammonia synthesis from N ₂ and H ₂ at ambient temperature" @default.
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