Oxygen-substituted borophene as a potential anode material for Li/Na-ion batteries: a first principles study

Abstract

Two-dimensional graphene-like hexagonal borophene sheet (HBS) is a thermodynamically unsteady configuration since boron has one electron less than the carbon in graphene. To overcome this problem, we proposed a novel...

Ab Initio Study of High-Capacity Hydrogen Storage in Lithium-Shrouded Honeycomb Borophene Oxide Nanosheet

“…The structure of the optimized h-B 3 O nanosheet is shown in Figure 1a 43 As shown in Figure S1, we obtained the energetically most favorable conformer under different oxygen concentrations by replacing boron in HBS with oxygen. The studied h-B 3 O nanosheet lies on the convex hull; this structure is relatively stable and supposed to resist chemical decomposition to other planar compounds or elementary substances.…”

“…The lattice constant of the primitive cell is a = b = 5.45 Å, and the B–B and B–O bond lengths are 1.66 and 1.48 Å, respectively; the bond angles for B–B–B and B–O–B are all 120°. These optimized structure parameters are in agreement with a previous study . As shown in Figure S1, we obtained the energetically most favorable conformer under different oxygen concentrations by replacing boron in HBS with oxygen.…”

“…Its hydrogen storage capacity can reach up to 9.8 wt %. Very recently, Wu et al 43 proposed stabilizing honeycomb borophene synthesized on an Al substrate by substituting part of the boron atom in the borophene with oxygen atoms. They proposed different systems of boron oxide by replacing B atoms at different positions in borophene with O atoms, respectively.…”

“…Li et al systematically investigated the performance of this HBS as an anode material for the lithium-ion battery (LIB) and sodium-ion battery (SIB) by first-principles density functional theory calculations, and their results showed that HBS is a promising high-capacity LIB and SIB anode material. Recent experimental and theoretical studies have found that borophene (such as HBS) is easily oxidized when exposed to air. − However, by rationally controlling the oxidation process, more stable new 2D boron oxides are expected to be discovered, which is one of the important avenues to explore and develop new stable boron oxides. − For this reason, researchers have conducted extensive explorations. Zhong et al theoretically proposed a new 2D honeycomb boron oxide structure (h-B 2 O), which was obtained by oxygen doping to honeycomb borophene synthesized on an Al substrate .…”

Borophene as a rising star in materials chemistry: synthesis, properties and applications in analytical science and energy devices

“…The Li-storage capacity of B/MoS 2 is 539 mA h g À1 , which is lower than that of earlier models because of its weaker ion-hopping barriers. 114 To round up the collection of 2D materials, buckled and flat borophene nanomembranes have just been introduced. Four different flat borophene films, using first-principles DFT simulations, were studied as future anode materials for batteries.…”