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Theoretical Studies of N 2 Reduction to Ammonia in Fe(dmpe) 2 N 2

✍ Scribed by Yelle, Robert B.; Crossland, Justin L.; Szymczak, Nathaniel K.; Tyler, David R.


Book ID
126913247
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
826 KB
Volume
48
Category
Article
ISSN
0020-1669

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Density functional study of Fe2 N2
✍ Angelica Zacarias; Miguel Castro πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 724 KB

The interaction of two iron atoms with molecular nitrogen was studied by means of density functional techniques. Calculations were of the all-electron type, and both conventional local and gradient-dependent approximate (GDA) models were used. A ground state (GS) of linear structure was found for Fe