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DFT investigation of efficient hydrogen storage utilizing Li and Na decorated co-doped graphene (B/N)

Abstract This study investigates the hydrogen storage capacity of co-doped graphene with non-bonded B and N atoms (BC4N) using density functional theory (DFT). The optimized structure reveals the introduction of co-doping ripples the surface, enhancing potential hydrogen storage applications. The ad...

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Hoofdauteurs: N. N. Mostafa, Kamal A. Soliman, S. M. Abd El Haleem, W. S. Abdel Halim
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: Nature Portfolio 2025-08-01
Reeks:Scientific Reports
Onderwerpen:
Hydrogen storage
Co-doped graphene
Li and na decoration
DOS
PDOS
Gravimetric density
Online toegang:https://doi.org/10.1038/s41598-025-14088-8
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