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Design of advanced catalysts for green ammonia production: activity and mechanism study
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DOI：10.1016/j.inoche.2026.117335.png)
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Abstract
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• B28 nanoclusters were explored as supports for single 3d transition metals in eNRR. • Four eNRR pathways, distal, alternating, consecutive, and enzymatic, were systematically studied. • Thermodynamic analysis showed strong N2 activation and stable intermediates, especially via the distal route. • Gibbs free energy revealed the distal pathway as most efficient (ΔGmax = 0.36 eV, η = 0.20 V).
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