A density functional theory study on nanostructures including sumanene, corannulene and nanosheet as the anodes in Be−ion Batteries

Gharibzadeh, Fatemeh; Vessally, Esmail; Edjlali, Ladan; Es Haghi, Moosa; Mohammadi, Robab

doi:10.22034/ijnc.2021.528323.1158

A density functional theory study on nanostructures including sumanene, corannulene and nanosheet as the anodes in Be−ion Batteries

Document Type : Research Paper

Authors

Fatemeh Gharibzadeh ¹

Esmail Vessally ²

Ladan Edjlali ¹

Moosa Es haghi ¹

Robab Mohammadi ²

¹ Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran

² Department of Chemistry, Payame Noor University, Tehran, Iran

https://doi.org/10.22034/ijnc.2021.528323.1158

Abstract

ABSTRACT
A theoretical study were performed to examine the interactions between the Be neutral atom and Be²⁺ ion and three sheet-Like nanoparticles such as sumanene (SM), corannulene (CN) and graphene, which are computed by M06−2X /6−31+G(d,p) method. The estimated values of adsorption energy (E_ad) are all negative in Be²⁺̶ nanoparticles interaction. These results can be understood in terms of the electrostatic potentials of the negative sites on nanoparticles with which the positive regions on the Beryllium ion are interacting. In this article, the cell voltage (V) is the most important parameter for Be−ion batteries.It also determines the usability of a battery in an electrical system, and many battery parameters depend on voltage. Nevertheless, the Vcell for CN was obtained the highest value. The Vcell of Be−ion batteries are increased in the order: CN > SM > graphene > SM-i > CN-i. The mentioned nanoparticles as the anodes in BeiBs.

Keywords

Keywords: nanoparticles

Sumanene

Corannulene

Nanosheet

Anodes in Be−ion Batteries

M06−2X/6−31+G(d

p) method

cell voltage

Subjects

Computational Chemistry

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