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The renewable‐energy‐powered electroreduction of nitrate (NO3−) to ammonia (NH3) has garnered significant interest as an eco‐friendly and promising substitute for the Haber–Bosch process. However, the sluggish kinetics hinders its application at a large scale. Herein, we first calculated the N‐containing species (*NO3 and *NO2) binding energy and the free energy of the hydrogen evolution reaction...
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