High-capacity reversible hydrogen storage in scandium decorated holey graphyne: Theoretical perspectives

Catechol sensor based on pristine and transition metal embedded holey graphyne: a first-principles density functional theory study

“…Hence, the C–C bond distances, bond angles, and lattice parameters are in good congruence with the former theoretical results of b 1 = 1.227 Å, b 2 = 1.414 Å, b 3 = 1.463 Å, b 4 = 1.397 Å and ≤ 125.8°. 42 The electronic structure of pristine monolayer hGY is also explored by examining the total DOS. The DOS plot in Fig.…”

“…Mathematically the cdd can be represented asΔ ρ = ρ (hGY + TM) − ρ (hGY)where ρ is the charge density. 28,50,51…”

“…The large surface area with the homogeneous distribution of holes in the 2D system makes it exceptionally stable and unique for myriad applications. 41,42 To the best of our knowledge, this is the first theoretical work expounding the Cc detection possibilities of the hGY monolayer. Until now, the 2D hGY has been investigated only for hydrogen storage applications.…”

“…The large surface area with the homogeneous distribution of holes in the 2D system makes it exceptionally stable and unique for myriad applications. 41,42…”

Ultrahigh reversible hydrogen storage in K and Ca decorated 4-6-8 biphenylene sheet

“…Gao et al [47] have estimated 12.8 wt % of hydrogen uptake for Li doped newly synthesized material holey graphyne recently. Hydrogen adsorption and desorption properties of scandium decorated holey graphyne were recently investigated by Mahamiya et al [65] by using density functional theory and ab-initio molecular dynamics simulations.…”