Figure 7
From: Colossal figure of merit and compelling HER catalytic activity of holey graphyne
(a) The unit cell of holey graphyne with the possible adsorption sites (s1–s9) of hydrogen. (b) Calculated Gibbs free energy (ΔGH) of hydrogen adsorption on holey graphyne. The corresponding values on graphene [Ref. 61], C3N4 [Ref. 63], and biphenylene [Ref. 61] are also included for comparison. (c) The fluctuation of total energy during ab-initio molecular dynamics simulations at 300 K alongside the initial and the final hydrogen-adsorbed holey graphene structures. The brown and green spheres represent C and H atoms, respectively. (d) Calculated band edge positions of pristine and strained (2% compressive strain) holey graphene relative to the vacuum level.
