Molecular dynamics study on the enhancement in hydrogen storage capacity for different types of graphynes through a modification by a joint Na (sodium)‐decoration and B (boron)‐doping technique
Abstract:Summary
Graphynes are potential hydrogen storage materials due to their unique acetylene bond structure (C‐C ≡ C‐C), and can be classified into α‐GY, β‐GY, γ‐GY, σ‐GY, GDY, etc., according to the proportion of their involved acetylene bonds. To enhance their hydrogen storage capacities, four typical graphynes (α‐GY, β‐GY, δ‐GY, and GDY) were modified by a joint Na‐decoration and B‐doping technique in this research, and the hydrogen adsorption processes of these modified graphynes were investigated by molecular… Show more
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