Adsorption of methane on single metal atoms supported on graphene: Role of electron back-donation in binding and activation

We consider single metal atoms supported on graphene as possible candidate systems for on-board vehicular storage of methane or for methane activation. We use density functional theory to study the adsorption of one and two molecules of methane on such graphene-supported single atoms, where the meta...

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Veröffentlicht in:	The Journal of chemical physics 2020-12, Vol.153 (24), p.244701-244701
Hauptverfasser:	Pantha, Nurapati, Ulman, Kanchan, Narasimhan, Shobhana
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Binding Density functional theory Elongation Graphene Hydrogen bonds Methane Onboard equipment Scandium Substrates Titanium Transition metals Zinc
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