Porous hydrogen substituted graphyne as a promising anode for lithium-ion batteries

Porous hydrogen substituted graphyne (HsGY) has been considered as a promising candidate for anode material due to its excellent electrochemical properties. In this work, we found that monolayer and bilayer HsGY are good electrodes for high charge capacity lithium-ion batteries based on density functional theory calculations. Mechanical tests reveal that monolayer and bilayer HsGY exhibit excellent mechanical properties, including large critical strains (>25%) and high in-plane stiffness (>200 N m−1). The bilayer HsGY displays ultrahigh stiffness (400.27 N m−1). Li adsorption on bilayer HsGY is stronger than that on the monolayer HsGY. Moreover, Li diffusion on the surfaces of monolayer and bilayer HsGY has low energy barriers (<0.5 eV). Our calculation results suggest that HsGY may contain the highest theoretical charge capacity among two-dimensional (2D) materials studied so far, with ultrahigh Li capacities of 3378 and 2895 mA h g−1 for monolayer and bilayer HsGY, respectively. Given these advantages, including large critical strain, high mechanical stiffness, strong adsorption, low diffusive energy barrier, and high charge capacity, we conclude that both monolayer and bilayer HsGY could be promising anode materials for lithium-ion batteries.