AI Article Synopsis
- The study analyzed the adsorption of lithium (Li) and magnesium (Mg) on various forms of hexa-hexabenzocoronene (HBC) and its doped variants using density functional theory, revealing strong interactions.
- The results indicated that doped HBC molecules (with N/BN/Si) created a more electron-rich environment, resulting in varying adsorption energies for Li and Mg, with the energies ranging from -247.44 to -47.65 kcal mol.
- The research found that the doped nanoflakes contributed to energy efficiency in lithium-ion and magnesium-ion batteries, achieving the highest voltage outputs of 1.90 V and 5.29 V, respectively.
Article Abstract
The adsorption processes of Li, Li, Mg, and Mg on twelve adsorbents (pristine and N/BN/Si-doped hexa--hexabenzocoronene (HBC) molecules) were studied using density functional theory. The molecular electrostatic potential (MESP) analyses show that the replacement of C atoms of HBC by N/BN/Si units can provide a more electron-rich system than the parent HBC molecule. Li and Mg exhibit strong adsorption on pristine and doped HBC molecules. The adsorption energy of cations on these nanoflakes () was in the range of -247.44 (Mg/-CHN system) to -47.65 kcal mol (Li/BHN system). Importantly, our results suggest the weaker interactions of Li and Mg with the nanoflakes as the MESP minimum values of the nanoflakes became less negative. In all studied systems, we observed electron donation from the nanoflakes to Li and Mg. For the metal/nanoflake systems, the adsorption energy of metals on the nanoflakes () was in the range of -33.94 (Li/CHBN system) to -2.14 kcal mol (Mg/BHN system). Among the studied anode materials for lithium-ion batteries (LIBs), the highest cell voltage () of 1.90 V was obtained for BHN. Among the studied anode materials for magnesium-ion batteries (MIBs), the highest value of 5.29 V was obtained for -CHN. has a significant effect on the variation of of LIBs, while has a significant effect on the variation of of MIBs.
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