Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle study

TL;DR

This study uses first-principles calculations to explore borophene's potential as an anode material for Ca, Mg, Na, and Li ion batteries, revealing high binding energies and capacities for energy storage.

Contribution

It provides the first detailed theoretical analysis of borophene's interaction with various ions, highlighting its suitability for rechargeable battery applications.

Findings

Strong binding energies for all ions studied.

High theoretical capacities for ion storage.

Decreasing binding energy with increasing ion concentration.

Abstract

Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg, Na or Li atoms with single-layer and free-standing borophene. We first identified the most stable binding sites and their corresponding binding energies as well and then we gradually increased the ions concentration. Our calculations predict strong binding energies of around 4.03 eV, 2.09 eV, 2.92 eV and 3.28 eV between the borophene substrate and Ca, Mg, Na or Li ions, respectively. We found that the binding energy generally decreases by increasing the ions content. Using the Bader charge analysis, we evaluate the charge transfer between the adatoms and the borophene sheet. Our investigation proposes the borophene as a 2D material with a remarkably high capacity of around 800 mAh/g, 1960 mAh/g, 1380 mAh/g and 1720 mAh/g for Ca, Mg, Na or Li ions storage, respectively. This study can be useful for the possible application of borophene for the rechargeable ion batteries.