Understanding and performance prediction of ions-intercalation electrochemistry： From crystal field theory to ligand field theory

doi:10.19799/j.cnki.2095-4239.2021.0652

Abstract

Abstract:

The ligand field theory, which combines the electrostatic interaction of crystal fields and the covalent interaction of molecular orbitals, was first proposed in 1952. It has become the basis for studying many physical/chemical problems in thermodynamic, geological, mineralogical and electrochemical systems, such as structural distortion, thermodynamic properties and magnetism. Among them, for the rapidly developing mono-/poly-valent metal-ion batteries field, the electrode materials used are primarily transition metal (TM) compounds containing d electrons. However, the understanding of the regulation of microstructural/electronic performances with different coordination fields, such as ion-?(de)intercalating voltage, specific capacity and phase structure stability is still incompletely understood. In this paper, by combining the ligand field theory method and first-principles calculations (FP/DFT) that can directly obtain the system electronic distribution/occupancy, the Fermi level calculation model that determines the ions-intercalation voltage, the crystal field stabilization energy formula that measures the phase stability, and the theoretical model for regulating anionic redox activity are rigorously deduced. On this basis, we propose a series of electrodes energy-density/phase-stability improvement strategies, viz., voltage regulation of rigid band system and phase stabilization prediction of TM-containing electrodes with different TM period. Finally, two new cathodes, the TM-free Li(Na)BCF₂/Li(Na)B₂C₂F₂ and the lithium-free intercalation-type MX₂ are successfully designed. This work expands the application of ligand field theory in ions-intercalation electrochemistry and opens up a new avenue for designing high-energy-density ions-intercalation electrode materials through electronic band structure regulation engineering.

Key words: crystal field theory, ligand field theory, anionic redox activity, Fermi level, electronic structure regulation

CLC Number:

TM 911

Da WANG, Hang ZHOU, Yao JIAO, Jiamin WANG, Wei SHI, Bowei PU, Mingqing LI, Fanghua NING, Yuan REN, Jia YU, Yajie LI, Biao LI, Siqi SHI. Understanding and performance prediction of ions-intercalation electrochemistry： From crystal field theory to ligand field theory[J]. Energy Storage Science and Technology, 2022, 11(2): 409-433.

Figures/Tables 8

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