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Please use this identifier to cite or link to this item: http://dspace.bits-pilani.ac.in:8080/jspui/handle/123456789/18477
Title: Hydrogen storage in Ti doped 4-6-8 biphenylene (Ti.C468): Insights from density functional theory
Authors: Bandyopadhyay, Debashis
Keywords: Physics
Hydrogen storage
Adsorption temperature
Gravimetric density
ELF
Issue Date: Aug-2024
Publisher: Elsevier
Abstract: Hydrogen storage exploration in carbon-based materials is pivotal for advancing energy technologies. This study employs first-principles Density Functional Theory (DFT) calculations, utilizing the PBE functional with the VASP code, to investigate the 4-6-8 biphenylene (C468) and its derivatives, a distinctive 2D carbon structure. Both pristine C468 and its titanium-decorated variants (1TiC468 and 2TiC468) are analyzed. 1TiC468 and 2TiC468 exhibit maximum hydrogen molecule accommodation of up to 12 and 24, achieving gravimetric densities of 6.713 wt% and 11.188 wt%, respectively, with adsorption energies ranging from −0.132 eV/H2 to −0.399 eV/H2. These gravimetric values align with or surpass DOE guidelines. Additionally, comparative analysis indicates enhanced hydrogen adsorption due to Ti presence in C468. Molecular dynamics (MD) and phonon dispersion studies confirm the stability of mTiC468 (m = 1 and 2) systems at 300K. These findings underscore the potential of Ti-decorated C468 as hydrogen storage candidates, expanding the applications of carbon-based materials in energy storage.
URI: https://www.sciencedirect.com/science/article/pii/S0360319924025746
http://dspace.bits-pilani.ac.in:8080/jspui/handle/123456789/18477
Appears in Collections:Department of Physics

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