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<p>Cathode materials of nitro (NO<sub>2</sub>) substituted phenanthrenequinone (PQ)-based compounds for lithium-ion batteries (LIBs) achieved high electrochemical performance in terms of better solubility, stability, and specific capacity. Since the nitro group is electrochemically active and can reversibly insert or de-insert lithium. A systematic study on the lithiation of the carbonyl groups in o-, m-, and p-nitro substituted PQ as cathode materials is still undiscovered. Using Density Functional Theory (DFT) calculations, this study explores how the position of NO<sub>2</sub> groups on the PQs structure affects stability and electrochemical performance. The findings reveal that the m-position (PQ1) enhances planarity, while the o-position (PQ2) causes significant deviation due to steric hindrance. The electronic properties, including HOMO and LUMO energy levels, are significantly influenced by the position of NO<sub>2</sub> groups, with PQ1 stabilizing the HOMO and PQ3 stabilizing the LUMO. Lithiation changes the electronic structure, making the complexes harder and less reactive. The introduction of NO<sub>2</sub> groups increases the electrophilicity of PQ1-3, thus the substitutions with NO<sub>2</sub> particularly in the p-positions (PQ3) enhance the electron-accepting ability of PQs. The reduction potentials, theoretical charge capacities, and energy densities are influenced by the position of NO<sub>2</sub> groups. The reduction potentials improved in PQ1-3 compared to those of parent PQ with PQ3 showing the highest values. The energy density of PQ derivatives ranges from 300.24 to 604.34 mWh/g, indicating their promise as cathode materials for LIBs.</p>

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Phenanthrenequinone (PQ)-based cathodes for lithium-ion batteries (LIBs): DFT insights into the role of NO2 position on electrochemical performance

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  • 发表日期：

    2025年7月29日

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  • Nuha Wazzan

摘要

Cathode materials of nitro (NO2) substituted phenanthrenequinone (PQ)-based compounds for lithium-ion batteries (LIBs) achieved high electrochemical performance in terms of better solubility, stability, and specific capacity. Since the nitro group is electrochemically active and can reversibly insert or de-insert lithium. A systematic study on the lithiation of the carbonyl groups in o-, m-, and p-nitro substituted PQ as cathode materials is still undiscovered. Using Density Functional Theory (DFT) calculations, this study explores how the position of NO2 groups on the PQs structure affects stability and electrochemical performance. The findings reveal that the m-position (PQ1) enhances planarity, while the o-position (PQ2) causes significant deviation due to steric hindrance. The electronic properties, including HOMO and LUMO energy levels, are significantly influenced by the position of NO2 groups, with PQ1 stabilizing the HOMO and PQ3 stabilizing the LUMO. Lithiation changes the electronic structure, making the complexes harder and less reactive. The introduction of NO2 groups increases the electrophilicity of PQ1-3, thus the substitutions with NO2 particularly in the p-positions (PQ3) enhance the electron-accepting ability of PQs. The reduction potentials, theoretical charge capacities, and energy densities are influenced by the position of NO2 groups. The reduction potentials improved in PQ1-3 compared to those of parent PQ with PQ3 showing the highest values. The energy density of PQ derivatives ranges from 300.24 to 604.34 mWh/g, indicating their promise as cathode materials for LIBs.