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.
Hashemzadeh, B., Edjlali, L., Delir Kheirollahi Nezhad, P., & Vessally, E. (2021). A DFT studies on a potential anode compound for Li-ion batteries: Hexa-cata-hexabenzocoronene nanographen. Chemical Review and Letters, 4(4), 232-238. doi: 10.22034/crl.2020.187273.1087
MLA
Behlol Hashemzadeh; Laden Edjlali; Parvaneh Delir Kheirollahi Nezhad; Esmail Vessally. "A DFT studies on a potential anode compound for Li-ion batteries: Hexa-cata-hexabenzocoronene nanographen". Chemical Review and Letters, 4, 4, 2021, 232-238. doi: 10.22034/crl.2020.187273.1087
HARVARD
Hashemzadeh, B., Edjlali, L., Delir Kheirollahi Nezhad, P., Vessally, E. (2021). 'A DFT studies on a potential anode compound for Li-ion batteries: Hexa-cata-hexabenzocoronene nanographen', Chemical Review and Letters, 4(4), pp. 232-238. doi: 10.22034/crl.2020.187273.1087
VANCOUVER
Hashemzadeh, B., Edjlali, L., Delir Kheirollahi Nezhad, P., Vessally, E. A DFT studies on a potential anode compound for Li-ion batteries: Hexa-cata-hexabenzocoronene nanographen. Chemical Review and Letters, 2021; 4(4): 232-238. doi: 10.22034/crl.2020.187273.1087
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