Hexa-cata-hexabenzocoronene nanographene as a promising anode material for Mg-ion batteries

Behlol Hashemzadeh; Ladan Edjlali; Parvaneh Delir Kheirollahi Nezhad; Esmail Vessally

doi:10.1007/s00894-021-04675-7

Hexa-cata-hexabenzocoronene nanographene as a promising anode material for Mg-ion batteries

J Mol Model. 2021 Jan 23;27(2):45. doi: 10.1007/s00894-021-04675-7.

Authors

Behlol Hashemzadeh¹, Ladan Edjlali², Parvaneh Delir Kheirollahi Nezhad³, Esmail Vessally³

Affiliations

¹ Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran.
² Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran. edjlaliladan@gmail.com.
³ Department of Chemistry, Payame Noor University, Tehran, Iran.

PMID: 33484343
DOI: 10.1007/s00894-021-04675-7

Abstract

We investigated the possible use of a hexa-cata-hexabenzocoronene nanographene (HCHN) as an anode material for Mg-ion batteries (MIBs) implementing the B3LYP-gCP-D3/6-31G* scheme. The Mg cation or atom is adsorbed on the HCHN with the adsorption energy of - 200.3 or - 4.7 kcal/mol. The energy barrier related to transferring Mg cation on the HCHN surface was calculated to be 7.5 kcal/mol, producing the diffusion coefficient of 1.90 × 10^-8 cm²/s. It shows that the ion mobility is high and the rate of charge or discharge is fast. The calculated specific storage capacity of HCHN is 589.4 mAh/g and the great cell voltage is 4.23 V that is generated by the interaction of cation-π between Mg²⁺ and HCHN, which is strong. The HCHN is considered an ideal candidate to be used as an anode material in MIBs since its storage capacity and ion mobility are high, and it has a large cell voltage.

Keywords: Density functional theory; Ion mobility; Nanographene; Storage.