The First Reaction Steps of Lithium-Mediated Ammonia Synthesis: Ab Initio Simulation
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 m...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-07-01
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| Series: | Nitrogen |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2504-3129/3/3/26 |