1. First-principles prediction of one-dimensional conductive metallic organic polymers as ultrahigh energy density anode for lithium-ion batteries.
- Author
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Li, Mingli, Wu, Zhenzhen, Yang, Pan, Allen, Oscar J., Zhao, Di, Zhang, Lei, Zhang, Shanqing, and Wang, Yun
- Subjects
ENERGY density ,LITHIUM-ion batteries ,ELECTRIC batteries ,ANODES ,CHARGE transfer ,DENSITY functional theory ,POLYMERS ,SILICON nanowires ,ACTIVATION energy - Abstract
Metal–Organic Polymers (MOPs) have attracted growing attention for lithium-ion battery (LIB) applications due to their merits in orderly ionic transportation and robust structure stability in electrochemical reactions. However, they suffer from poor electronic conductivity. In this work, we apply first-principles density functional theory to explore the potential of three one-dimensional (1D) electrically conductive C
6 H2 S4 TM (TM = Fe, Co, and Ni) MOPs with the π–d conjugated coordination as anode materials for Li+ ions storage. Our theoretical results reveal that these 1D MOPs possess a superior theoretical capacity of over 748 mA h g−1 . In particular, the 1D C6 H2 S4 Ni MOP shows an exceptional theoretical specific capacity of 1110 mA h g−1 based on the three-electron transferring reaction, which significantly outperforms the traditional graphite-based anode material in LIBs. Moreover, the resonant charge transfer between Ni metal and ligand within the 1D C6 H2 S4 Ni MOP reduces the diffusion energy barrier of the Li atoms when they migrate on the surface of the MOP. The ultrahigh theoretical specific capacity of the C6 H2 S4 Ni MOP predicts that it can be a promising anode material for LIBs. [ABSTRACT FROM AUTHOR]- Published
- 2024
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