What Solute Will Be Replaced by Liquid Electrolyte in Commercial Lithium Ion Battery?

Replacing the liquid electrolyte in commercial lithium-ion battery with solid electrolyte and combining with lithium metal negative electrode to form an all solid-state lithium-ion battery system is expected to fundamentally solve the safety problem of lithium-ion battery system and greatly improve the energy density. Lithium ion solid electrolyte materials should have room temperature conductivity comparable to liquid electrolyte, good chemical and electrochemical stability and mechanical properties, and have excellent contact and compatibility with electrode materials. Traditionally, it is believed that the smaller anionic charge in the crystal is often considered to be conducive to the rapid transmission of lithium ions, that is, negative monovalent anions are more conducive to cation diffusion than negative divalent anions.

Zhu Hong's research team from Shanghai Jiaotong University studied the effects of anion charge and lattice volume on lithium ion occupation stability and lithium ion migration by constructing anion sublattice model and combining density functional theory calculation. It was found that only by comprehensively regulating the coordination number of anion charge and lithium ion can the activation energy barrier of lithium ion migration be effectively reduced. More anionic charge and larger lattice volume will improve the relative stability of lithium anion tetrahedron, making lithium ions more inclined to occupy tetrahedral sites. For the migration of lithium ions from a tetrahedral center through an octahedral transition state to an adjacent tetrahedral center, that is, the Tet OCT tet path, the less the negative charge of anions, the lower the migration activation barrier of lithium ions. For the migration of lithium ions from an octahedral center through a tetrahedral transition state to an adjacent octahedral center, that is, the OCT tet OCT path, the more negative anionic charges, the lower the migration activation barrier of lithium ions. Based on this discovery, the research team proposed a new design guideline for developing and optimizing superionic conductors using anion sublattice model, that is, by adjusting non lithium elements in the same crystal structure to obtain appropriate electronegativity differences between anionic elements and non lithium cationic elements, so as to realize low lithium ion migration activation barrier. It provides some theoretical guidance for efficient high-throughput calculation, screening of new lithium-ion superconductors and optimization of existing lithium-ion superconductors.

This paper was recently published in npj computational materials 6:47 (2020).

Anion charge and lattice volume dependent lithium ion migration in compounds with fcc anion sublattices

Zhenming Xu, Xin Chen, Ronghan Chen, Xin Li & Hong Zhu

Proper design principles are essential for the efficient development of superionic conductors. However, the existing design principles are mainly proposed from the perspective of crystal structures. In this work, the face-centered cubic (fcc) anion sublattices were creatively constructed to study the effects of anion charge and lattice volume on the stability of lithium ion occupation and lithium ion migration by the density functional theory calculations. Both the large negative anion charges and large lattice volumes would increase the relative stabilities of lithium-anion tetrahedr on, making lithium ions prefer to occupy the tetrahedral sites. For a tetrahedral lithium ion migration to its adjacent tetrahedral site through an octahedral transition state, the smaller the negative anion charge is, the lower the lithium ion migration barrier will be. While for an octahedral lithium ion migration to its adjacent octahedral site through a tetrahedral transition state, the more negative anion charge is, the lower the lithium ion migration barrier will be. New design principles for developing and optimizing superionic conductors with the fcc anion sublattice were proposed. Low lithium ion migration barriers would be achieved by adjusting the non-lithium elements within the same crystal structure to obtain the desired electronegativity difference between the anion element and the non-lithium cation element.

What Solute Will Be Replaced by Liquid Electrolyte in Commercial Lithium Ion Battery? 1

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