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

ABSTRACT: 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 sugges

SUBMITTER: Wan B 

PROVIDER: S-EPMC9034235 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature