| Autor: |
Musgrave, Charles B., III, Morozov, Sergey, Schinski, William L., Goddard, William A., III |
| Jazyk: |
angličtina |
| Rok vydání: |
2021 |
| Popis: |
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. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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