Feasibility of Li decorated C8 carbyne ring as a promising hydrogen storage media. DFT study

This study takes a unique approach by simulating the hydrogen storage properties of a carbyne C8-ring molecule decorated with lithium atoms on its outer surface. The simulations used the Density Functional Theory (DFT) formalism with the GGA-PBE functional in the Biovia Materials Studio Dmol3 modeli...

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Veröffentlicht in:	Brazilian Journal of Development 2024-11, Vol.10 (11), p.e74715
Hauptverfasser:	Rivas, Elizabeth Vazquez, Guzman, Luis Alberto Desales, Sanchez, Juan Horacio Pacheco
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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