The structure–electrochemical property relationship of quinone electrodes for lithium-ion batteries

Literature Information

Publication Date 2018-04-17
DOI 10.1039/C8CP00597D
Impact Factor 3.676
Authors

Licheng Miao, Luojia Liu, Zhenfeng Shang, Yixin Li, Yong Lu, Fangyi Cheng, Jun Chen


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Abstract

Quinones are promising electrode materials for lithium-ion batteries (LIBs), but their structure–electrochemical property relationship remains unclear. The aim of this study is to unravel the structural influence on the electrochemical properties of different quinones in LIBs. Through density functional theory calculations, redox potentials of 20 parent quinone isomers were examined, which revealed an increasing order of redox potentials as para-quinones < discrete-quinones < ortho-quinones. Two new methods were introduced to calculate and design organic electrode materials rationally. One is the vertical electron affinity in consideration of solvation effect, which was used to estimate the number of electron accommodation for quinones during lithiation. The other is a new index denoted as ΔA2Li used in para- and ortho-quinones, which was introduced to reveal the relationship between aromaticity and redox potential, establishing the theoretical basis for the design of analogous high-voltage organic electrode materials of LIBs.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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