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Quantifying Effects of Ligand-Metal Bond Covalency on Oxygen-Redox Electrochemistry in Layered Oxide Cathodes. | LitMetric

Quantifying Effects of Ligand-Metal Bond Covalency on Oxygen-Redox Electrochemistry in Layered Oxide Cathodes.

Inorg Chem

College of Materials Science and Opto-electronic Technology, Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.

Published: May 2023

AI Article Synopsis

  • Oxygen-redox electrochemistry is gaining popularity for improving the energy density of layered oxide cathodes, but the impact of covalency in ligand-metal bonds on this process remains unclear.* -
  • Researchers studied LiRuMnO compounds with different cations to establish a relationship between ligand-metal bond covalency and oxygen-redox behavior, revealing a positive correlation between bond covalency and orbital overlap.* -
  • The study found that higher metal-oxygen bond covalency enhances the reversibility of oxygen-redox reactions, with Ru-doped Li-rich cathodes showing better efficiency and stability in performance.*

Article Abstract

Oxygen-redox electrochemistry is attracting tremendous attention due to its enhanced energy density for layered oxide cathodes. However, quantified effects of ligand-metal bond covalency on the oxygen-redox behaviors are not fully understood, limiting a rational structure design for enhancing the oxygen redox reversibility. Here, using LiRuMnO (0 ≤ ≤ 0.8) which includes both 3- and 4-based cations as model compounds, we provide a quantified relation between the ligand-metal bond covalency and oxygen-redox electrochemistry. Supported by theoretical calculations, we reveal a linear positive correlation between the transition metal (TM)-O bond covalency and the overlap area of TM and O 2 orbitals. Furthermore, based on the electrochemical tests on the LiRuMnO systems, we found that the enhanced TM-O bond covalency can increase the reversibility of oxygen-redox electrochemistry. Due to the strong Ru-O bond covalency, the thus designed Ru-doped Li-rich LiMnNiCoO cathode shows an enhanced initial coulombic efficiency, increased capacity retention, and suppressed voltage decay during cycling. This systematic study provides a rational structure design principle for the development of oxygen-redox-based layered oxide cathodes.

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Source
http://dx.doi.org/10.1021/acs.inorgchem.3c00344DOI Listing

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