Title of article :
A DFT studies on a potential anode compound for Li-ion batteries: Hexa-cata-hexabenzocoronene nanographen
Author/Authors :
Hashemzadeh ، Behlol Department of Chemistry - Islamic Azad University, Tabriz Branch , Edjlali ، Laden Department of Chemistry - Islamic Azad University, Tabriz Branch , Delir Kheirollahi Nezhad ، Parvaneh Department of Chemistry - Payame Noor University , Vessally ، Esmail Department of Chemistry - Payame Noor University
Abstract :
In this work, the possible apply of a hexa-cata-hexabenzocoronene HCor as anode material was studied for Li-ion batteries (LIBs) using the B3LYP/6-31G* level. The planar structure of HCor is less stable (by about 0.243 hartree) in comparison with the twisted structure. The Li cation and neutral are suitably adsorbed high up the middle of a HCor hexagonal ring with the adsorption energy of -120.3 and -2.7 kcal/mol, respectively. The calculated specific storage capacity of HCor is 450.1 mAh/g and the great cell voltage is 2.63 V generated by the interaction between Li+ and HCor. The HCOR is considered an ideal candidate to be used as an anode material in LIBs because of high storage capacity and ion mobility.
Keywords :
LIBs , Density functional theory , Battery , Lithium , Nanostructure
Journal title :
Chemical Review and Letters
Journal title :
Chemical Review and Letters
