Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries

Abstract

Borophene, single atomic-layer sheet of boron ( Science 2015 , 350 , 1513 ), is a rather new entrant into the burgeoning class of 2D materials. Borophene exhibits anisotropic metallic properties whereas its hydrogenated counterpart borophane is reported to be a gapless Dirac material lying on the same bench with the celebrated graphene. Interestingly, this transition of borophane also rendered stability to it considering the fact that borophene was synthesized under ultrahigh vacuum conditions on a metallic (Ag) substrate. On the basis of first-principles density functional theory computations, we have investigated the possibilities of borophane as a potential Li/Na-ion battery anode material. We obtained a binding energy of -2.58 (-1.08 eV) eV for Li (Na)-adatom on borophane and Bader charge analysis revealed that Li(Na) atom exists in Li(Na) state. Further, on binding with Li/Na, borophane exhibited metallic properties as evidenced by the electronic band structure. We found that diffusion pathways for Li/Na on the borophane surface are anisotropic with x direction being the favorable one with a barrier of 0.27 and 0.09 eV, respectively. While assessing the Li-ion anode performance, we estimated that the maximum Li content is LiBH, which gives rises to a material with a maximum theoretical specific capacity of 504 mAh/g together with an average voltage of 0.43 V versus Li/Li. Likewise, for Na-ion the maximum theoretical capacity and average voltage were estimated to be 504 mAh/g and 0.03 V versus Na/Na, respectively. These findings unambiguously suggest that borophane can be a potential addition to the map of Li and Na-ion anode materials and can rival some of the recently reported 2D materials including graphene.

2D Boron Sheets: Structure, Growth, and Electronic and Thermal Transport Properties

“…In the future, another extensive application of borophene may focus on battery . Figure a shows the optimized configurations of two Li 2 S motifs on borophene .…”

Functional MXene Materials: Progress of Their Applications

“…It is clear that graphene, in the past several years, has dominated the research field of 2D materials as the most promising 2D material . For instance, graphene oxide, as well as its derivatives, have potential applications in organic dyes and in the adsorption of heavy metal ions and arsenate ions.…”

Orientation‐Dependent Intercalation Channels for Lithium and Sodium in Black Phosphorus

“…The theoretical specific ion storage capacity for Li-ion batteries (LIBs) and Na-ion batteries (NIBs) can be as high as 2596 mAh g −1 , which is almost one order of magnitude higher than the commercial graphite-based materials (372 mAh g −1 ), holding great promise for future applications ranging from portable electronic devices to large-scale electrical vehicles and power tools. Specifically, a great effort has been devoted to the intercalation of lithium and sodium in a large variety of 2D materials, including graphite, [17,18] borophane, [19] transition metal dichalcogenides, [20][21][22][23] transition metal carbides/carbonitrides, [24,25] and tin-based compounds, [26][27][28] which have larger interlayer spacing bonded by vdW interaction to offer sufficient ionic transport pathway. To bridge up this knowledge gap, we present an in situ investigation on the intercalation of BP with both lithium and sodium ions.…”

“…Specifically, a great effort has been devoted to the intercalation of lithium and sodium in a large variety of 2D materials, including graphite, [17,18] borophane, [19] transition metal dichalcogenides, [20][21][22][23] transition metal carbides/carbonitrides, [24,25] and tin-based compounds, [26][27][28] which have larger interlayer spacing bonded by vdW interaction to offer sufficient ionic transport pathway. Specifically, a great effort has been devoted to the intercalation of lithium and sodium in a large variety of 2D materials, including graphite, [17,18] borophane, [19] transition metal dichalcogenides, [20][21][22][23] transition metal carbides/carbonitrides, [24,25] and tin-based compounds, [26][27][28] which have larger interlayer spacing bonded by vdW interaction to offer sufficient ionic transport pathway.…”