Results
Title

A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery.

Authors

Umar, Mustapha; Nnadiekwe, Chidera C.; Haroon, Muhammad; Abdulazeez, Ismail; Alhooshani, Khalid; Al-Saadi, Abdulaziz A.; Peng, Qing

Abstract

Advanced battery materials are urgently desirable to meet the rapidly growing demand for portable electronics and power. The development of a high-energy-density anode is essential for the practical application of B3 batteries as an alternative to Li-ion batteries. Herein, we have investigated the performance of B3 on monolayer (MG), bilayer (BG), trilayer (TG), and tetralayer (TTG) graphene sheets using first-principles calculations. The findings reveal significant stabilization of the HOMO and the LUMO frontier orbitals of the graphene sheets upon adsorption of B3 by shifting the energies from −5.085 and −2.242 eV in MG to −20.08 and −19.84 eV in 2B3 @TTG. Similarly, increasing the layers to tetralayer graphitic carbon B3 @TTG_asym and B3 @TTG_sym produced the most favorable and deeper van der Waals interactions. The cell voltages obtained were considerably enhanced, and B3 /B@TTG showed the highest cell voltage of 16.5 V. Our results suggest a novel avenue to engineer graphene anode performance by increasing the number of graphene layers.

Subjects

GRAPHENE; NANOSTRUCTURED materials; POWER electronics; LITHIUM-ion batteries; FRONTIER orbitals; HIGH voltages; ANODES

Publication

Nanomaterials (2079-4991), 2022, Vol 12, Issue 8, pN.PAG

ISSN

2079-4991

Publication type

Academic Journal

DOI

10.3390/nano12081280