| Summary: | 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.
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