A DFT study of C24N24 Fullerene as Anode Material in Li-, Na-, K-, and Mg-Ion Batteries | Journal of Chemical Society of Pakistan 2024

Author(s)

Shuailing Ma School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454003, China.

Junkai Wang School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454003, China.

Zhenxia Huang College of Chemistry and Chemical Engineering, Henan Polytechnic University, Jiaozuo 454003, China.

Haixin Qi School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454003, China.

Abstract

Summary: The prospective use of C24N24 fullerene in Li-, Na-, K-, and Mg-ion batteries (MIBs) was evaluated by density functional theory. The results showed that M-ion (M=Li, Na, K, and Mg) and M-atom were absorbed in the N4 cavity of C24N24 fullerene. The storage capacity of Mg-ion batteries (MgIBs) is 516 mAhg-1, which is larger than that of Li-, Na-, and K-ion batteries (LIBs, SIBs, and PIBs) with a value of 258 mAgh-1. Moreover, the cell voltages for LIBs, SIBs, PIBs, and MgIBs were calculated when C24N24 fullerene was used as the anode material. The results of the calculations are -1.75 V, -1.81 V, -2.82 V, and 2.74 V towards LIBs, SIBs, PIBs, and MgIBs, respectively. This research demonstrates that C24N24 fullerene may be a useful electrode material for MgIBs.

Publication Details

Page(s) 455-461

DOI 10.52568/001559/JCSP

Published Journal: Journal of Chemical Society of Pakistan, Volume: 46, Issue: 5, Year: 2024

Keywords

Adsorption Density functional theory C24N24 fullerene Metalion batteries Cell voltage

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