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Recently "carbon ene-yne" (CEY), a novel full carbon two-dimensional (2D)material was successfully synthesized by the solvent-phase reaction. Motivatedby this experimental effort, we conducted extensive first-principles densityfunctional theory simulations to explore the application prospects of CEY as ananode material for Mg, Na and Li-ion batteries. To simulate the ionicintercalation process in an anode electrode, the adatoms coverage was graduallyincreased. We then employed Bader charge analysis to evaluate the chargetransfer between the adatoms and the CEY nanosheet and finally to report thetheoretical storage capacity of the anode. We particularly studied theevolution of adsorption energy, electronic density of states and open-circuitvoltage with respect to adatoms coverage. The diffusion of an adatom over theCEY surface was also investigated by using the nudged elastic band method.Remarkably, our results suggest CEY as a promising anode material containingthe highest theoretical charge capacities among 2D materials studied so far,with ultrahigh capacities of 2,680 mAh/g and 1,788 mAh/g for Li and Na-ionbatteries, respectively. The provided insight by this study highlights the CEYas a novel full carbon material with properties, highly desirable for theapplication as anode material in the next generation rechargeable ionbatteries.

Carbon ene-yne graphyne monolayer as an outstanding anode material for Li/Naion batteries