An ab initio study of reversible dihydrogen adsorption in metal decorated γ-graphyne

We present the detailed comparative study of dihydrogen adsorption in Li, Mg, Ca, and Sc decorated γ-graphyne (G γ) performed with density functional theory calculations. Hydrogen molecules are sequentially loaded onto metal decorated G γ. Maximum hydrogen weight percentage for Li, Mg, Ca, and Sc de...

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Veröffentlicht in:	Journal of applied physics 2019-11, Vol.126 (17)
Hauptverfasser:	Sathe, Rohit Y., Kumar, Sandeep, Dhilip Kumar, T. J.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Applied physics Calcium Comparative studies Decoration Density functional theory Dynamic stability Hydrogen Hydrogen storage materials Magnesium Molecular dynamics Organic chemistry Weight
Online-Zugang:	Volltext
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