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

ABSTRACT: 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 (C₂₄H₁₂) and circumcoronene (C₅₄H₁₈) 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 (B₁₂H₁₂N₁₂) to - 66.26 kcal/mol (m-C₂₂H₁₂BN). Our results indicate a stronger interaction between Li⁺ and the na

SUBMITTER: Geetha Sadasivan Nair R 

PROVIDER: S-EPMC11219892 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature