Density Functional Theory Modeling of Reactions of Addition of H 2 Molecules to Magnesium Clusters Mg 17 M Doped with Atoms M of Transition 3d Elements

Density functional theory calculations of potential energy surface (PES) have been performed for elementary hydrogenation reactions Mg M + H → Mg MH of magnesium clusters Mg M doped by transition 3d metals (M = Ti-Ni), and for consecutive reactions Mg Ni + H → Mg NiH of addition of hydrogen molecule...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2021-03, Vol.125 (11), p.2308-2315
Hauptverfasser:	Charkin, Oleg P, Maltsev, Alexey P
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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