Inquisitive Geometric Sites in h-BN Monolayer for Alkali Earth Metal Ion Batteries

Abstract

Electrochemical energy storage has been at the center of interest over the past years due to the ever-faster technological development and the need for high-capacity batteries with high voltages and energy densities. Alkali batteries show the greatest potential for improving current characteristics, and this work examines several hexagonal boron nitride configurations as electrodes for ion batteries. First-principles calculations based on density functional theory have been used to study structural, electronic, and electrochemical properties of a graphenelike hexagonal boron nitride (h-BN) monolayer for various point defects. The maximum theoretical capacities for alkali earth metal ions adsorbed on the h-B9N8 monolayer are 762.264, 571.698, and 127.044 mAh/g, and average electrode potentials are 0.188, 0.009, and 5.735 V for the adsorption of Li+, Na+, and K+, respectively. Studied structures have been explored for the use as anode materials to hold alkali metal ions, namely, Li+, K+, and Na+, and we have found that for some cases, the alkali metal–h-BN structure shows metallic character, which leads to good electrical conductivity, without the change of structural geometry. Our results show that studied materials have characteristics suitable for the electrode-based ion batteries.

Towards Integration of Two-Dimensional Hexagonal Boron Nitride (2D h-BN) in Energy Conversion and Storage Devices

“…Focusing on the wide bandgap of 2D h-BN and the possibility of band gap modification after the formation of vacancies and absorption of Na + and K + ions, monolayer h-BN can be a great candidate for an anodic material [93]. Accordingly, the storage capacities, open-circuit voltages, and energy densities of 571.698 mAh/g, 0.0099 V and 5.656 Wh/ kg can be obtained for h-BN reinforced NIBs [94,95]. A comparison of battery performance improvement by incorporating 2D h-BN is shown in Table 2.…”

Synthesis and Modification of Boron Nitride Nanomaterials for Electrochemical Energy Storage: From Theory to Application

“…c,d) Reproduced with permission. [ 93 ] Copyright 2019, American Chemical Society. e) Optimized unit cell structures of P‐ and Al‐doped BNNSs.…”

“…[9,[13][14][15]92] Sonvane and coworkers calculated the structural electrons of various point defects in an h-BN monolayer and its electrochemical properties as an electrode of Li/Na-ion batteries. [93] Based on previous experimental reports, [94,95] they constructed three types of BN defects (h-B 8 N 8 , h-B 8 N 9 , and h-B 9 N 8 , as illustrated in Figure 5c), with lattice constants of 7.78, 7.59, and 7.82 Å, respectively. Compared with that of the original h-BN, the bond length increased by 6.2%.…”

“…d) E ad of Li/Na ions at different sites. c,d) Reproduced with permission [93]. Copyright 2019, American Chemical Society.…”

First-principles study of two-dimensional C-silicyne nanosheet as a promising anode material for rechargeable Li-ion batteries

“…, easy intercalation/de-intercalation processes, high storage capacity, a low positive working potential, and good cyclability along with safe operation and cost effectiveness. 10–12…”