Ti atomdoped single vacancy silicene for hydrogen energy storage: DFT study

Hydrogen adsorption on titanium (Ti) atom–doped single vacancy silicene (SV‐SL) is investigated through first principles density functional theory (DFT) study. Strong hybridization of d‐orbitals of Ti atom to p‐orbitals of Si atoms results in a tight bond to the silicene sheet with energy of −6.48 e...

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Veröffentlicht in:	Journal of the Chinese Chemical Society (Taipei) 2021-12, Vol.68 (12), p.2243-2253
Hauptverfasser:	Kalwar, Basheer Ahmed, Zong, Wangfang, Ahmed, Irfan, Saeed, Muhammad Hammad
Format:	Artikel
Sprache:	eng
Schlagworte:	DFT hydrogen adsorption titanium atom–doped silicene
Online-Zugang:	Volltext
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