Reduction of N 2 to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics.

Autor:	Musgrave CB 3rd; Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, United States., Morozov S; Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, United States., Schinski WL; Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, United States., Goddard WA 3rd; Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, United States.
Jazyk:	angličtina
Zdroj:	The journal of physical chemistry letters [J Phys Chem Lett] 2021 Feb 18; Vol. 12 (6), pp. 1696-1701. Date of Electronic Publication: 2021 Feb 09.
DOI:	10.1021/acs.jpclett.0c03467
Abstrakt:	Electrochemical routes provide an attractive alternative to the Haber-Bosch process for cheaper and more efficient ammonia (NH 3 ) synthesis from N 2 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 (Li 3 N) produced from the reduction of nitrogen gas (N 2 ) 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 N 2 reduction by a porous lithium electrode to form Li 3 N followed by protonation from phosphate molten salt (Li 2 HPO 4 -LiH 2 PO 4 mixture) to selectively form NH 3 .
Databáze:	MEDLINE
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