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Published February 18, 2021 | Supplemental Material
Journal Article Open

Reduction of N₂ to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics

Abstract

Electrochemical routes provide an attractive alternative to the Haber–Bosch process for cheaper and more efficient ammonia (NH₃) synthesis from N₂ while avoiding the onerous environmental impact of the Haber–Bosch process. We prototype a strategy based on a eutectic mixture of phosphate molten salt. Using quantum-mechanics (QM)-based reactive molecular dynamics, we demonstrate that lithium nitride (Li₃N) produced from the reduction of nitrogen gas (N₂) by a lithium electrode can react with the phosphate molten salt to form ammonia. We extract reaction kinetics of the various steps from QM to identify conditions with favorable reaction rates for N₂ reduction by a porous lithium electrode to form Li₃N followed by protonation from phosphate molten salt (Li₂HPO₄–LiH₂PO₄ mixture) to selectively form NH₃.

Additional Information

© 2021 American Chemical Society. Received: November 22, 2020; Accepted: February 3, 2021; Published: February 9, 2021. This material is based on work performed by the Liquid Sunlight Alliance, which is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Fuels from Sunlight Hub under Award Number DE-SC0021266. The authors declare no competing financial interest.

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