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Molecular Design of Phenanthrenequinone Derivatives as Organic Cathode Materials.
ChemSusChem ; 11(7): 1215-1222, 2018 04 09.
Artigo em Inglês | MEDLINE | ID: mdl-29380541
Conjugated carbonyl compounds have become the most promising type of organic electrode materials for rechargeable Li-ion batteries because only they can achieve simultaneously high energy density, high cycling stability, and high power density. In this work, we have performed first-principles density functional theory (DFT) calculations to explore the fundamental rules of how the electronic structure and redox properties of a typical conjugated carbonyl compound, phenanthrenequinone (PQ), are modified by adjusting the heteroaromatic building blocks. Such a molecular design strategy allows for the improvement in discharge potential while the specific capacity remains nearly unchanged. The correlation between the electronic structures and redox properties for the designed PQ derivatives is systematically discussed. It is demonstrated that the discharge potential of the PQ derivatives depends strongly on the frontier orbital levels, the electric potential, and the Li-bonding configurations. The electrostatic potential (ESP) maps show visible displays of molecular electric structures and can be applied to understand how the redox properties of the PQ derivatives are modified by the heteroaromatic building blocks.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: ChemSusChem Assunto da revista: Química / Toxicologia Ano de publicação: 2018 Tipo de documento: Artigo País de afiliação: China