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

Abstract

Most recent exciting experimental advances introduced buckled and flat borophene nanomembranes as new members to the advancing family of two-dimensional (2D) materials. Borophene, is the boron atom analogue of graphene with interesting properties suitable for a wide variety of applications. In this investigation, we conducted extensive first-principles density functional theory simulations to explore the application of four different flat borophene films as anode materials for Al, Mg, Na or Li-ion batteries. In our modelling, first the strongest binding sites were predicted and next we gradually increased the adatoms coverage until the maximum capacity was reached. Bader charge analysis was employed to evaluate the charge transfer between the adatoms and the borophene films. Nudged elastic band method was also utilized to probe the ions diffusions. We calculated the average atom adsorption energies and open-circuit voltage profiles as a function of adatoms coverage. Our findings propose the flat borophene films as electrically conductive and thermally stable anode materials with ultra high capacities of 2480 mAh/g, 1640 mAh/g and 2040 mAh/g for Mg, Na or Li-ion batteries, respectively, which distinctly outperform not only the buckled borophene but also all other 2D materials. Our study may provide useful viewpoint with respect to the possible application of flat borophene films for the design of high capacity and light weight advanced rechargeable ion batteries.

2D Hydrogenated graphene-like borophene as a high capacity anode material for improved Li/Na ion batteries: A first principles study

“…52 Moreover, for the application in rechargeable batteries, borophene films have to be producible in large content and low-cost. 36 Interestingly, a recently fabricated hydrogenated borophene structure, hydrogen boride 49 , was in multi-layer form and more importantly the nanomembranes were not grown on a substrate, which accordingly can serve as promising signs toward their real application in commercial ion batteries.…”

Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets

“…Additionally, these polymorphs have shown phonon meditated superconductivity [31], and because of the light weight, diverse electronic properties and mechanical stability, they have been reported as high capacity electrode for electrochemical applications [32][33][34] and as catalyst for hydrogen evolution reaction [35].…”

“…These borophene structures have been reported as unstable in isolated form, but this instability could be overcome with vacancy defect and deposition on some non-reactive surface [28]. Existence of massless Dirac fermions in these two polymorphs makes them even more compelling towards the nano-electronic applications [29,30].Additionally, these polymorphs have shown phonon meditated superconductivity [31], and because of the light weight, diverse electronic properties and mechanical stability, they have been reported as high capacity electrode for electrochemical applications [32][33][34] and as catalyst for hydrogen evolution reaction [35].Typically, several approaches can be applied to engineer the electronic structure of 2D materials, like electrostatic gating and molecular adsorption, that have been used for graphene, phosphorene and others [36][37][38][39]. Moreover, electronic, transport and optical properties are considerably determined by atomic geometry, and it follows that strain is the most suitable way to tune intrinsic properties of these 2D materials.…”

Borophene: A Metal‐free and Metallic Electrocatalyst for Efficient Converting CO2 into CH4

“…Very recently, micron‐sized 2D boron sheet (up to 100 μm 2 ) has been obtained in experiment, indicating the enormous potential of the fabrication of 2D‐boron‐based devices in many fields . For example, borophene and borophene based anodes are both expected to be used as excellent lithium‐ion batteries or other rechargeable metal ion batteries . Moreover, some electrocatalysts comprising borophene subunits possess high activity in hydrogen evolution (HER), nitrogen reduction reaction (NRR) and carbon dioxide reduction .…”

“…[36] For example, borophene and borophene based anodes are both expected to be used as excellent lithium-ion batteries or other rechargeable metal ion batteries. [37][38][39][40][41][42] Moreover, some electrocatalysts comprising borophene subunits possess high activity in hydrogen evolution (HER), nitrogen reduction reaction (NRR) and carbon dioxide reduction. [43][44][45][46] Some hydrogenated 2D boron sheets are all proved to be dynamically stable, and importantly, they exhibit Dirac cones with massless Dirac fermions.…”