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Significance The Haber–Bosch process is of significance in producing fertilizer for agricultural needs and to avoid worldwide mass starvation. Designing a state-of-the-art catalyst to achieve a mild-condition Haber–Bosch process represents a great challenge because it consumes 1 to 2% of annual energy usage worldwide. We propose a theoretical strategy with a confined dual site to achieve an ammonia synthesis rate two to three orders of magnitude higher than the commercial Ru catalyst under the same reaction conditions. This work will open pathways for developing catalysts for the Haber–Bosch process that can operate under milder conditions.

Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site