Impact of Polypyrrole Functionalization on the Anodic Performance of Boron Nitride Nanosheets: Insights From First-Principles Calculations.

Chidera C Nnadiekwe,Muhammad Haroon,Ismail Abdulazeez,Almaz Jalilov,Qing Peng,Abdulaziz Al-Saadi

doi:10.3389/fchem.2021.670833

Abstract

Lithium-ion batteries (LIBs) have displayed superior performance compared to other types of rechargeable batteries. However, the depleting lithium mineral reserve might be the most discouraging setback for the LIBs technological advancements. Alternative materials are thus desirable to salvage these limitations. Herein, we have investigated using first-principles DFT simulations the role of polypyrrole, PP functionalization in improving the anodic performance of boron nitride nanosheet, BNNS-based lithium-ion batteries and extended the same to sodium, beryllium, and magnesium ion batteries. The HOMO-LUMO energy states were stabilized by the PP functional unit, resulting in a significantly reduced energy gap of the BNNS by 45%, improved electronic properties, and cell reaction kinetics. The cell voltage, ΔEcell was predicted to improve upon functionalization with PP, especially for Li-ion (from 1.55 to 2.06 V) and Na-ion (from 1.03 to 1.37 V), the trend of which revealed the influence of the size and the charge on the metal ions in promoting the energy efficiency of the batteries. The present study provides an insight into the role of conducting polymers in improving the energy efficiency of metal-ion batteries and could pave the way for the effective design of highly efficient energy storage materials.

Highlights

Rechargeable batteries are green energy sources that have significantly influenced the civilization of this modern-day world (Dunn et al, 2011; Yang et al, 2011; Larcher and Tarascon, 2015; Grey and Tarascon, 2017)
The boron nitride nanosheet, BN nanosheets (BNNS) is made of 63 atoms of B, 63 atoms of N, while the dangling atoms were saturated with hydrogen atoms to reduce the boundary effects (Hosseinian et al, 2017)
We have investigated the effect of functionalization of boron nitride nanosheet, BNNS with conducting polymer, polypyrrole using first-principles DFT calculations, and evaluates its potential as anode material for Li, Na, Be, and Mg-ion batteries

Summary

INTRODUCTION

Rechargeable batteries are green energy sources that have significantly influenced the civilization of this modern-day world (Dunn et al, 2011; Yang et al, 2011; Larcher and Tarascon, 2015; Grey and Tarascon, 2017). Energy Storage Performance of PP-BNNS therewith to weaken the further advancements of lithium-ion battery technology. Qie et al (2012) and Hardikar et al (2014) reported that the performance of a Li-ion battery was significantly improved by replacing the carbon atoms of graphene with boron or nitrogen atoms. Chen et al (2017) experimentally investigated the role of nitrogen-enrichment of hard carbon for application as a durable anodic material for high-performing potassium-ion batteries (Chen et al, 2017). We report for the first time the theoretical investigation into the role of functionalization of boron nitride nanosheet with a conducting polymer, polypyrrole and how it influence the anodic performance of Li, Na, Be, and Mg ion-batteries. Pave the way for the effective design of highly efficient energy storage materials

COMPUTATIONAL METHODS

RESULTS AND DISCUSSION

CONCLUSION

DATA AVAILABILITY STATEMENT