Effect of an acetylene bond on hydrogen adsorption in diamond-like carbon allotropes: from first principles to atomic simulation

By inserting an acetylene bond into the organic linkers of porous materials, hydrogen storage can be significantly enhanced; however, the mechanism of this enhancement remains elusive. Herein, we developed a new diamond-like carbon allotrope (referred as diamond-like diacetylene a.k.a. DDA) with med...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2017, Vol.19 (13), p.9261-9269
Hauptverfasser:	Wu, Xuanjun, Li, Lei, Fang, Tiange, Wang, YeTong, Cai, Weiquan, Xiang, Zhonghua
Format:	Artikel
Sprache:	eng
Schlagworte:	Acetylene Adsorption Chemical bonds Computer simulation Diamond-like carbon Gravimetry Hydrogen storage Surface chemistry
Online-Zugang:	Volltext
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