Towards a new packing pattern of Li adsorption in two-dimensional pentagonal BCN

Ananchuensook, Aroon; Dabsamut, Klichchupong; Thanasarnsurapong, Thanasee; Maluangnont, Tosapol; T-Thienprasert, Jiraroj; Jungthawan, Sirichok; Boonchun, Adisak

doi:10.1039/d2cp00280a

Towards a new packing pattern of Li adsorption in two-dimensional pentagonal BCN

Author(s)

Ananchuensook, Aroon

Dabsamut, Klichchupong

Thanasarnsurapong, Thanasee

Maluangnont, Tosapol

T-Thienprasert, Jiraroj

Jungthawan, Sirichok

Boonchun, Adisak

Date Issued

April 29, 2022

Type

Article

DOI

10.1039/d2cp00280a

Abstract

Two-dimensional (2D) materials with a penta-atomic-configuration, such as penta-graphene and penta-B2C, have received great attention as anodes in Li-ion batteries (LIBs). Recently, penta-BCN has been demonstrated to exhibit the highest theoretical capacity to date of 2183 mA h g⁻¹, corresponding to the composition Li3BCN. Herein, we study the layer-by-layer Li adsorption on penta-BCN by explicitly and comprehensively considering its structure. We discover a new, more energetically favorable Li adsorption site that is distinct from the latest report by Chen et al. (Phys. Chem. Chem. Phys., 2021, 23, 17693). The possible migration pathway and the accompanying activation energy are also investigated. Full lithium adsorption leads to the formula Li2BCN and the reduced theoretical capacity of 1455 mA h g⁻¹. Still, penta-BCN exhibits metallic conductivity during Li adsorption, and has a low open-circuit voltage, and a low ion-diffusion barrier, all being beneficial for anode materials. These observations imply that penta-BCN remains one of the most effective anode materials for LIBs with a quick charge/discharge rate.

Citation

Physical Chemistry Chemical Physics, 24(21), 13194-13200, 2022