Abstrakt

Porous Hydrogen Substituted Graphyne as a promising Anode for Lithium-Ion Batteries

Csaba Endrodi

Porous hydrogen substituted graphyne (HsGY) has been considered as a promising candidate for anode material due to its excellent electrochemical properties. HsGY monolayer and bilayer have outstanding mechanical properties, including substantial critical stresses (>25 percent) and strong in-plane stiffness (>200 N m), according to mechanical experiments. The bilayer HsGY has a rigidity of 400.27 N m, which is extremely high. Li adsorption is stronger on bilayer HsGY than on monolayer HsGY. Both monolayer and bilayer HsGY could be attractive anode materials for lithium-ion batteries because of their advantages, which include large critical strain, high mechanical stiffness, strong adsorption, low diffusive energy barrier, and high charge capacity.