The First Reaction Steps of Lithium-Mediated Ammonia Synthesis: Ab Initio Simulation

Research output: Contribution to journal › Article › Research › peer review

Authors

  • Dominykas Maniscalco
  • Dominik A. Rudolph
  • Ebrahim Nadimi
  • Irmgard Frank

Research Organisations

External Research Organisations

  • K.N. Toosi University of Technology
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Details

Original languageEnglish
Pages (from-to)404 - 413
Number of pages10
JournalNitrogen
Volume3
Issue number3
Publication statusPublished - 4 Jul 2022

Abstract

The reaction of molecular nitrogen with molecular hydrogen was simulated using ab initio molecular dynamics. The reaction was catalyzed by the addition of bulk lithium and oxygen. As is known from the experiment, the limiting step is the breaking of the nitrogen–nitrogen triple bond. We observed a mechanism that has not been discussed before: one of the nitrogen atoms of a nitrogen molecule is absorbed by the lithium bulk, whereas the other nitrogen atom reacts with hydrogen. Adding oxygen leads to a dominating reaction of oxygen with the lithium surface. The oxygen molecules break easily into single atoms and are, in part, absorbed by the lithium structure. Part of them remains on the surface and reacts with hydrogen. In this way, hydrogen is activated and can, in turn, react easily with molecular nitrogen. The overall reactivity as observed in the ab initio simulations reflects the extremely low density of lithium. Interstitial sites are readily occupied, leading to oxide and nitride structures.

Keywords

    Car–Parrinello molecular dynamics, catalysis, reaction mechanisms

ASJC Scopus subject areas

Cite this

The First Reaction Steps of Lithium-Mediated Ammonia Synthesis: Ab Initio Simulation. / Maniscalco, Dominykas; Rudolph, Dominik A.; Nadimi, Ebrahim et al.
In: Nitrogen, Vol. 3, No. 3, 04.07.2022, p. 404 - 413.

Research output: Contribution to journal › Article › Research › peer review

Maniscalco, D, Rudolph, DA, Nadimi, E & Frank, I 2022, 'The First Reaction Steps of Lithium-Mediated Ammonia Synthesis: Ab Initio Simulation', Nitrogen, vol. 3, no. 3, pp. 404 - 413. https://doi.org/10.3390/nitrogen3030026
Maniscalco, D., Rudolph, D. A., Nadimi, E., & Frank, I. (2022). The First Reaction Steps of Lithium-Mediated Ammonia Synthesis: Ab Initio Simulation. Nitrogen, 3(3), 404 - 413. https://doi.org/10.3390/nitrogen3030026
Maniscalco D, Rudolph DA, Nadimi E, Frank I. The First Reaction Steps of Lithium-Mediated Ammonia Synthesis: Ab Initio Simulation. Nitrogen. 2022 Jul 4;3(3):404 - 413. doi: 10.3390/nitrogen3030026
Maniscalco, Dominykas ; Rudolph, Dominik A. ; Nadimi, Ebrahim et al. / The First Reaction Steps of Lithium-Mediated Ammonia Synthesis : Ab Initio Simulation. In: Nitrogen. 2022 ; Vol. 3, No. 3. pp. 404 - 413.
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AU - Maniscalco, Dominykas

AU - Rudolph, Dominik A.

AU - Nadimi, Ebrahim

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