High-Performance Borophene/Graphene Heterostructure Anode of Lithium-Ion Batteries Achieved via Controlled Interlayer Spacing

Abstract

Borophene has been predicted to be a potential anode material of lithium-ion batteries because of its high specific capacity, high mechanical strength, and low diffusion barrier. However, borophene cannot be stable without metal substrates, impeding the industrial applications. Hence, using first-principles calculations, we proposed to form van der Waals heterostructures to improve the stability of monocomponent borophene and found graphene to be an alternative substrate for stabilizing borophene as a borophene/graphene (B/G) heterostructure. We find that B/G has a high adsorption energy of Li (−2.959 eV) and a high theoretical specific capacity (1469.35 mA h/g). Also, systematic climbing-image nudged elastic band calculations show that B/G has a low diffusion barrier (0.613 eV), and these properties change with the interlayer distance of B/G, theoretical specific capacity increasing to 1763.22 mA h/g, and diffusion barrier decreasing to 0.353 eV. Our results demonstrate that B/G is a promising anode material and that the electrochemical performance can be changed by adjusting the interlayer spacing.

Promising application of a SiC2/C3B heterostructure as a new platform for lithium-ion batteries

“…It is noted that the energy barrier (0.57 eV) for Li diffusion through the interlayer is slightly higher than that of diffusion on the SiC 2 or C 3 B surface, which is mainly ascribed to the combined geometric constraints from both SiC 2 and C 3 B layers. In spite of this, the diffusion barrier of 0.57 eV is still comparable to that of pristine SiC 2 (0.55 eV) 33 and other 2D heterostructure materials, for example, borophene/graphene (B0.61 eV) 54 and MoS 2 /TiCO 2 (0.57 eV). 23 In all cases, Li migrations on the SiC 2 /C 3 B heterostructure exhibit a relatively reliable energy barrier, suggesting that the heterostructure is suitable as the electrode of LIBs with acceptable rate performance.…”

“…Simultaneously, all OCV values are always positive and are in the range of 0.30-1.41 V. And the average OCV of the SiC 2 /C 3 B heterostructure is calculated to be 0.81 V, which falls into the eal range of anode materials (0.10-1.00 V). 19,54 The relatively high capacity and moderate OCV of the SiC 2 /C 3 B heterostructure indicate that it has a promising broad application prospect as an anode material.…”

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

“…The thermal stability of h-B 3 O was confirmed by molecular dynamics simulations. 112 In this instance, first-principles calculations were used to study the potential of the h-B 3 O monolayers anodes for LIBs and NIBs. 112 When compared to pristine borophene, the electrical characteristics of the lithiated-and delithiated-borophene showed metallic behaviour, while the mechanical stiffness of the interface rose threefold.…”

“…112 In this instance, first-principles calculations were used to study the potential of the h-B 3 O monolayers anodes for LIBs and NIBs. 112 When compared to pristine borophene, the electrical characteristics of the lithiated-and delithiated-borophene showed metallic behaviour, while the mechanical stiffness of the interface rose threefold. 113 The low ion-transport barrier and high metallic conductivity of developed borophene showed excellent Li-storage capacity.…”

New van der Waals Heterostructures Based on Borophene and Rhenium Sulfide/Selenide for Photovoltaics: An Ab Initio Study

“…Testing the humidity sensing behavior of the heterostructure under ambient conditions has shown that the borophene/graphene heterostructure exhibits high sensitivity (4200%) and a fast response/recovery time (10.5 s/8.3 s), with long-term stability and flexibility, which makes it suitable for creating highly efficient humidity sensors. Based on the results of ab initio calculations, Yu et al [35] predicted that borophene/graphene heterostructures are a promising anode material, demonstrating a high adsorption energy of lithium (−2.959 eV) and a high theoretical specific capacity (1469.35 mA h/g). At the same time, the assessment of the prospects for the use of borophene-based van der Waals heterostructures for the creation of photovoltaic devices is only just beginning to be carried out.…”