Density functional theory study of doped coronene and circumcoronene as anode materials in lithium-ion batteries

Density functional theory calculations are carried out to investigate the adsorption properties of Li + and Li on twenty-four adsorbents obtained by replacement of C atoms of coronene (C 24 H 12 ) and circumcoronene (C 54 H 18 ) by Si/N/BN/AlN units. The molecular electrostatic potential (MESP) analysis show that such replacements lead to an increase of the electron-rich environments in the molecules. Li + is relatively strongly adsorbed on all adsorbents. The adsorption energy of Li + (E ads-1 ) on all adsorbents is in the range of − 42.47 (B 12 H 12 N 12 ) to − 66.26 kcal/mol (m-C 22 H 12 BN). Our results indicate a stronger interaction between Li + and the nanoflakes as the deepest MESP minimum of the nanoflakes becomes more negative. A stronger interaction between Li + and the nanoflakes pushes more electron density toward Li + . Li is weakly adsorbed on all adsorbents when compared to Li + . The adsorption energy of Li (E ads-2 ) on all adsorbents is in the range of − 3.07 (B 27 H 18 N 27 ) to − 47.79 kcal/mol (C 53 H 18 Si). Assuming the nanoflakes to be an anode for the lithium-ion batteries, the cell voltage ( V cell ) is predicted to be relatively high (> 1.54 V) for C 24 H 12 , C 12 H 12 Si 12 , B 12 H 12 N 12 , C 27 H 18 Si 27 , and B 27 H 18 N 27 . The E ads-1 data show only a small variation compared to E ads-2 , and therefore, E ads-2 has a strong effect on the changes in V cell .