Natural Quinone Molecules as Effective Cath Ode Materials for Lithium-Ion Batteries: A First-Principles Study

Abstract

The use of biomass resources for energy storage provides a promising solution to alleviate energy crisis and environmental pollution. By employing first principles calculations, we explored the potential of using natural carbonyl-containing fused ring aromatic compounds, namely natural quinone molecules, as electrode materials for lithium-ion batteries (LIBs). Different side functional groups can significantly influence the lithium storage mechanisms, including the lithiation reaction sites and reaction sequence. Oxygen-containing functional groups at the ortho position facilitate the lithiation process by forming Li-O bond, while electron-withdrawing groups can enhance the redox activity of quinones. Natural quinone derivatives of 1-hydroxyanthraquinone (1-HAQ), 1,4-dihydroxyanthraquinone (1,4-DHA), methyl 3-hydroxy-1,4-naphthoquinone-2-carboxylate (MHNQC), methyl 1,2-dihydro-4-hydroxy-1,2-dioxonaphthalene-3-carboxylate (MDHDNC), 2-carbamoyl-3-hydroxy-1,4-naphthoquinone (CHNQ) and 2-methoxy-1,4-naphthoquinone (MNQ) exhibit high capacity of 239, 223, 231, 231, 247 and 285 mAh g-1 and high redox potential of 2.33, 2.49, 2.76, 2.77, 2.44 and 2.45 V, respectively, thus are predicted to be potential cathode materials for LIBs.