Hydrogenation mechanism of small fullerene cages

Ab initio DFT (density functional theory) is used to investigate the hydrogenation energy and hydrogenation mechanism of Cn and CnHn fullerene cages from n = 20 to n = 60. All calculations have been performed using G03W package, with B3LYP exchange-functional and applying basis set 6–31G(d, p). It i...

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Veröffentlicht in:	International journal of hydrogen energy 2016-01, Vol.41 (1), p.375-383
1. Verfasser:	EL-Barbary, A.A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Cages Density functional theory DFT Fullerenes Hydrogen storage Hydrogen-based energy Hydrogenated fullerene Hydrogenation Hydrogenation barrier Mathematical analysis Migration
Online-Zugang:	Volltext
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