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

Abstract

Fast-growing electronics industry and future energy storage needs have encouraged the design of rechargeable batteries with higher storage capacities, and longer life times. In this regard, two-dimensional (2D) materials, specifically boron and carbon nanosheets, have garnered enthusiasm due to their fascinating electronic, optical, mechanical and chemical properties. Recently, a hydrogen boride (HB) nanosheet was successfully fabricated showing remarkable stability and superior physical properties. Motivated by this experimental study, we used first principle electronic structure calculations to study the feasibility of this nanosheet to serve as an anode material for Li/Na/Ca/Mg/Al ion batteries. Most active adsorption sites for single adatoms were evaluated and next adatoms were gradually inserted into the anode surface accordingly.The charge transfer, electronic density of sates, storage capacity, structural stability, open-circuit potential and diffusion energy barriers were explored. Our theoretical study predicts that HB shows outstanding electrode properties for Li and Na ion batteries. The intercalation of both Li and Na adatoms into the HB monolayer can lead to a high identical storage capacity of 1133.8 mAh/g which is promising compared to the capacities of the traditional anode materials; such as graphite (372 mAh/g) and TiO2 (200 mAh/g), and other 2D materials; such as germanene (369 mAh/g), stanene (226 mAh/g), and phosphorene (432.8 mAh/g) nanosheets.These results may open a new horizon for the design of rechargeable batteries with higher storage capacitates.

Lithiation and Sodiation of Hydrogenated Silicene: A Density Functional Theory Investigation

“…The calculated average voltages of Li 2 x Si 2 H 2 and Na 2 x Si 2 H 2 are 0.42 and 0.64 V, respectively. These voltages lie below the previous attempts made for Li x PC (0.76 V), Na x PC (0.74 V), Li x B 2 C (0.57 V), Na x B 2 C (0.43 V), Na x C (graphdiyne; 0.56 V), and Li x Br (0.65 V) [34b,36] . Thus, the obtained voltages provide an efficient approach towards high‐performance anodes of LIBs and NIBs.…”

Geometrical Frustration of B-H Bonds in Layered Hydrogen Borides Accessible by Soft Chemistry

“…In these years, computational studies suggested that some 2D hydrogen borides (HBs) should exhibit unique electronic properties (as summarized in Figures S1-S7). [11][12][13][14][15] Because of the electronic configuration of boron, a variety of 2D boron hydride structures are energetically favorable, as corroborated computationally (cf. Table S1).…”

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

“…It is worth noting that N-graphdiyne monolayers outperform other anode candidates for LIB including commercial anode materials; such as graphite and TiO2 with capacities of 372 mAh/g and 200 mAh/g; respectively, [63][64][65] Figure 4 shows the electronic density of states (DOS) of different pristine N-graphdiyne nanosheets, and the ones embedding Li/Na adatoms. Although, at the beginning the pristine C18N6, C24N4, and C36N6 crystals exhibit semiconducting behavior (involving the energy gaps of 2.20, 0.50 and 1.10 eV, respectively), they all develop the metallic band gap after the insertion of one Li/Na foreign atom.…”