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

Abstract

Recently "carbon ene-yne" (CEY), a novel full carbon two-dimensional (2D) material was successfully synthesized by the solvent-phase reaction. Motivated by this experimental effort, we conducted extensive first-principles density functional theory simulations to explore the application prospects of CEY as an anode material for Mg, Na and Li-ion batteries. To simulate the ionic intercalation process in an anode electrode, the adatoms coverage was gradually increased. We then employed Bader charge analysis to evaluate the charge transfer between the adatoms and the CEY nanosheet and finally to report the theoretical storage capacity of the anode. We particularly studied the evolution of adsorption energy, electronic density of states and open-circuit voltage with respect to adatoms coverage. The diffusion of an adatom over the CEY surface was also investigated by using the nudged elastic band method. Remarkably, our results suggest CEY as a promising anode material containing the 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-ion batteries, respectively. The provided insight by this study 2 highlights the CEY as a novel full carbon material with properties, highly desirable for the application as anode material in the next generation rechargeable ion batteries.

Theoretical Investigation: 2D N-Graphdiyne Nanosheets as Promising Anode Materials for Li/Na Rechargeable Storage Devices

“…The binding energy and open circuit voltage of the nanosheets as functions of the insertion coverage ratio, and the storage capacity are illustrated in Figure 5. Consistent with literature studies for other 2D crystals 65,70,72 , newly fabricated N-graphdiynes show more negative adsorption energies and therefore stronger interactions due to the binding of Li adatoms compared to the Na counterparts. This can be a consequence of the extremely small atomic radius, and high reactivity of Li, which also cause it to be adsorbed by the surface at closer distances.…”

First-principles study of the adsorption behaviors of Li atoms and LiF on the CFx (x = 1.0, 0.9, 0.8, 0.5, ∼0.0) surface

“…[6][7][8][9] This performance is much better than that of other primary lithium batteries. [10][11][12][13][14] Thus, primary Li/CF x batteries are used in military as defence tools, medical implants, long time spatial exploratory missions, and cameras etc. 15,16 The carbon uoride cathode has many unique advantages, such as a high theoretical potential, a wide operational temperature range, and a at discharge potential.…”

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

“…These full carbon nanomembranes have been theoretically predicted to yield highly promising properties for diverse applications, such as; anode material for metal-ion batteries 23,24 , hydrogen storage [25][26][27][28] , catalysts 29 , thermoelectricity 30,31 and nanotransistors [32][33][34][35] .…”