Possible application of 2D-boron sheets as anode material in lithium ion battery: A DFT and AIMD study

Abstract

Density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations have been employed to investigate the possibility of 2D boron sheets (BSs) as an anode material in lithium ion batteries (LIBs).Among a, a 1 and h 4/28 metallic BSs, planarity is retained for the a 1 and h 4/28 polymorphs after the formation of the layered structure. The optimum anodic nature of the a 1 and a 1 -AA polymorphs has been suggested based on their electronic, structural and Li adsorption/desorption studies. The highly symmetric 'H' site is energetically favored for Li adsorption at both 0 and 298 K. Li migration occurs from one 'H' site to another via the top of a boron atom, with a 0.66 and 0.39 eV energy barrier at 0 and 298 K respectively. An increase in the lithium concentration, up to a 50% coverage of 'H' sites, decreases the diffusion barrier gradually and reaches the saturation point at 0.59 eV (at 0 K). The lithium saturation requires eight lithium atoms per 1.63 nm 2 surface area of the a 1 sheet, when all 'H' sites become occupied. This confers the theoretical estimate of the capacity as 383 mA h g À1 , which is higher than that of the conventional graphitic electrode. Finally, the structural stability at the lithium saturation point is confirmed by increasing the number of layers up to four. All of these characteristics suggest the appropriateness of a 1 -AA as an anode material for LIBs.

Simple, Green, and High‐Yield Production of Boron‐Based Nanostructures with Diverse Morphologies by Dissolution and Recrystallization of Layered Magnesium Diboride Crystals in Water

“…Recent advances in the science of two‐dimensional (2D) materials have motivated researchers to investigate the prospects of realizing planar nanostructures constituted from boron . Such nanoconstructs are expected to serve as promising platforms for utilizing the inherent properties of boron to their full potential . Several computational modeling studies have predicted the feasibility of realizing quasiplanar boron‐based clusters and 2D boron sheets .…”

“…[5,[7][8][9][10][11][12][13] Such nanoconstructs are expectedt o serve as promising platforms for utilizing the inherent properties of boron to their full potential. [14][15][16][17][18][19] Severalc omputational modeling studies have predicted the feasibility of realizing quasiplanar boron-based clusters and2 Db oron sheets. [5,7,8,12,20,21] Quasiplanar clusters of boron were first predicted by Boustani by using first-principle calculations.…”

Metallic VO2 monolayer as an anode material for Li, Na, K, Mg or Ca ion storage: a first-principle study

“…Therefore, great effort is being expended on nding novel and efficient electrode materials for next generation of renewable energy technologies. So far, two-dimensional (2D) materials, such as graphene, 18 porous graphene, 19 silicene, 20 transition-metal dichalcogenides (TMDS), [21][22][23][24] MXenes, 25 black phosphorus, 26,27 and borophene, 6,[28][29][30] have been widely studied because of their particular structural, physical, and chemical properties, which may enable the high capacity and the fast metal ion diffusivity.…”

Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study

“…However, the real application of these 2D nanomembranes as an anode material in rechargeable ion batteries requires considerable amount of efforts. In this case, state of the art computational studies [31][32][33][34][35] can be useful only to predict some key parameters such as the charge capacity, voltage curves and diffusion barriers. However, with respect to the application of borophene films in batteries, there exist numerous technical issues that may prevent their practical usage.…”