Title of article :
A density functional theory study on nanostructures including sumanene, corannulene and nanosheet as the anodes in Be−ion Batteries
Author/Authors :
Gharibzadeh ، Fatemeh Department of Chemistry - Islamic Azad University, Tabriz Branch , Vessally ، Esmail Department of Chemistry - Payame Noor University , Edjlali ، Ladan Department of Chemistry - Islamic Azad University, Tabriz Branch , Es haghi ، Moosa Department of Chemistry - Islamic Azad University, Tabriz Branch , Mohammadi ، Robab Department of Chemistry - Payame Noor University
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 (Ead) 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 :
nanoparticles , Sumanene , Corannulene , Nanosheet , Anodes in Be−ion Batteries , M06−2X , 6−31+G(d , p) method , cell voltage
Journal title :
International Journal of New Chemistry
Journal title :
International Journal of New Chemistry
