Solvation of Yttrium with Ammonia Revisited. Di-amide Formation in the Reaction of Yttrium with Ammonia

Abstract

The reactivity of yttrium atoms toward ammonia is revisited using expanded density functional theory calculations. The new results reveal that absorption of NH3 on YNH is dissociative to form Y(NH2)2. The di-amide species can adsorb further NH3 molecules molecularly to form Y(NH2)2NH3 and Y(NH2)2(NH3)2. The calculations aimed to reveal the detail of the potential energy curves between the imide and the di-amide forms. The Y(NH2)2(NH3)x species are more stable than those of YNH(NH3)x by more than 20 kcal/mol.

Metal−Molecule Interactions To Produce Hydrogen: What Do They Have in Common?

“…These results consider that ammonia is the limiting reactant. If ammonia is in excess, we should consider other interactions with ammonia as we did in a previous study . In that prior report, experimentally and theoretically, we concluded that yttrium imide reacts with ammonia to form a species with the general formula YNH(NH 3 ) n .…”