scholarly journals A charge-density-based general cation insertion algorithm for generating new Li-ion cathode materials

2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Jimmy-Xuan Shen ◽  
Matthew Horton ◽  
Kristin A. Persson
Keyword(s):  
Solid State ◽  
Charge Density ◽  
Cathode Materials ◽  
Density Functional ◽  
Electronic Charge ◽  
Metal Anode ◽  
Insertion Algorithm ◽  
Li Ion ◽  
A Charge ◽  
Storage Technologies

Abstract Future lithium (Li) energy storage technologies, in particular solid-state configurations with a Li metal anode, opens up the possibility of using cathode materials that do not necessarily contain Li in its as-made state. To accelerate the discovery and design of such materials, we develop a general, chemically, and structurally agnostic methodology for identifying the optimal Li sites in any crystalline material. For a given crystal structure, we attempt multiple Li insertions at symmetrically in-equivalent positions by analyzing the electronic charge density obtained from first-principles density functional theory. In this report, we demonstrate the effectiveness of this procedure in successfully identifying the positions of the Li ion in well-known cathode materials using only the empty host (charged) material as guidance. Furthermore, applying the algorithm to over 2000 candidate cathode empty host materials we obtain statistics of Li site preferences to guide future developments of novel Li-ion cathode materials, particularly for solid-state applications.

A quasi-solid-state rechargeable cell with high energy and superior safety enabled by stable redox chemistry of Li2S in gel electrolyte

2021 ◽  
Author(s):  
Xiangyu Meng ◽  
Yuzhao Liu ◽  
Zhiyu Wang ◽  
Yizhou Zhang ◽  
Xingyu Wang ◽  
...  
Keyword(s):  
Solid State ◽  
Redox Chemistry ◽  
High Energy ◽  
Gel Electrolyte ◽  
Organic P ◽  
Li Ion Batteries ◽  
Metal Anode ◽  
Rechargeable Cell ◽  
Li Ion ◽  
Li Metal Anode

Recent years have witnessed a thriving pursuit of high-energy Li metal batteries for replacing existing Li-ion batteries. However, the cell chemistry involving extremely reactive Li metal anode in flammable organic...

scholarly journals Mastering the interface for advanced all-solid-state lithium rechargeable batteries

2016 ◽  
Vol 113 (47) ◽  
pp. 13313-13317 ◽  
Author(s):  
Yutao Li ◽  
Weidong Zhou ◽  
Xi Chen ◽  
Xujie Lü ◽  
Zhiming Cui ◽  
...  
Keyword(s):  
Solid State ◽  
Solid Electrolyte ◽  
Solid Electrolyte Interphase ◽  
Rechargeable Batteries ◽  
Ion Conductivity ◽  
Rhombohedral Structure ◽  
Interfacial Resistance ◽  
Lithium Anode ◽  
Metal Anode ◽  
Li Ion

A solid electrolyte with a high Li-ion conductivity and a small interfacial resistance against a Li metal anode is a key component in all-solid-state Li metal batteries, but there is no ceramic oxide electrolyte available for this application except the thin-film Li-P oxynitride electrolyte; ceramic electrolytes are either easily reduced by Li metal or penetrated by Li dendrites in a short time. Here, we introduce a solid electrolyte LiZr2(PO4)3 with rhombohedral structure at room temperature that has a bulk Li-ion conductivity σLi = 2 × 10−4 S⋅cm−1 at 25 °C, a high electrochemical stability up to 5.5 V versus Li+/Li, and a small interfacial resistance for Li+ transfer. It reacts with a metallic lithium anode to form a Li+-conducting passivation layer (solid-electrolyte interphase) containing Li3P and Li8ZrO6 that is wet by the lithium anode and also wets the LiZr2(PO4)3 electrolyte. An all-solid-state Li/LiFePO4 cell with a polymer catholyte shows good cyclability and a long cycle life.

Plasma-assisted highly efficient synthesis of Li(Ni1/3Co1/3Mn1/3)O2 cathode materials with superior performance for Li-ion batteries

RSC Advances ◽  
2015 ◽  
Vol 5 (92) ◽  
pp. 75145-75148 ◽  
Author(s):  
Qianqian Jiang ◽  
Lei Xu ◽  
Jia Huo ◽  
Han Zhang ◽  
Shuangyin Wang
Keyword(s):  
Solid State ◽  
Cathode Materials ◽  
Oxygen Plasma ◽  
Superior Performance ◽  
Li Ion Batteries ◽  
Efficient Synthesis ◽  
Highly Efficient ◽  
Li Ion ◽  
First Time

We, for the first time, prepared layered Li(Ni1/3Co1/3Mn1/3)O2 by a novel oxygen plasma-assisted solid-state approach, which almost shows the best performance among ternary cathode materials for Li-ion batteries.

Polyaniline and CN-functionalized polyaniline as organic cathodes for lithium and sodium ion batteries: a combined molecular dynamics and density functional tight binding study in solid state

2018 ◽  
Vol 20 (1) ◽  
pp. 232-237 ◽  
Author(s):  
Yingqian Chen ◽  
Johann Lüder ◽  
Man-Fai Ng ◽  
Michael Sullivan ◽  
Sergei Manzhos
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Cathode Materials ◽  
Density Functional ◽  
Large Scale ◽  
Tight Binding ◽  
Sodium Ion ◽  
Discharge Process ◽  
Sodium Ion Batteries

We present the first large-scale ab initio simulation of the discharge process of polymeric cathode materials for electrochemical batteries in solid state.

CHAMELEON GROUND STATE AND EXCITED STATES OF EDT-TTF-IM-F4TCNQ RADICAL DYAD IN DIFFERENT ENVIRONMENTS

2012 ◽  
Vol 11 (03) ◽  
pp. 505-525 ◽  
Author(s):  
YUHUA ZHOU ◽  
KAI TAN ◽  
XIN LU
Keyword(s):  
Charge Transfer ◽  
Solid State ◽  
Excited States ◽  
Ground State ◽  
Density Functional ◽  
Solvent Polarity ◽  
Functional Study ◽  
Polar Solvents ◽  
Model Calculations ◽  
A Charge

We have performed a systematic density functional study on the ground-state electronic structure and excited states of a representative D-σ-A dyad, i.e. EDT-TTF-Im-F4TCNQ π-radical, in vacuo and in different conventional solvents (toluene, THF, DMF and DMSO) by using some popular hybrid density functionals (B3LYP, M05, M05-2X, PBE0 and BMK). It has been shown that the M05 and B3LYP functionals perform the best in predicting the intramolecular charge-transfer (ICT) pertaining to both the ground state and excited states of the dyad. The amphoteric dyad is liable to solvent-promoted ICT from its EDT-TTF-Im donor (D) to F4TCNQ acceptor (A), adopting a charge-unseparated ground state D-A• in vacuo, a partially zwitterionic ground state [D-A]• in nonpolar toluene solvent, and a fully zwitterionic ground state D•+-A- in such polar solvents as THF, DMF and DMSO. Owing to its solvent-dependent chameleon ground state, excited states of the dyad in solvents also exhibit remarkable dependence on solvent polarity, as revealed by TDDFT calculations. Furthermore, cluster model calculations revealed that intermolecular charge-transfer readily occurs between the dyads, accounting for the observed zwitterionic charge state in solid state and solid-state semiconductivity.

scholarly journals A New All-Solid-State Lithium-Ion Battery Working without a Separator in an Electrolyte

2018 ◽  
Author(s):  
Seonggyu Cho ◽  
Shinho Kim ◽  
Wonho Kim ◽  
Seok Kim ◽  
Sungsook Ahn
Keyword(s):  
Solid State ◽  
Ionic Conductivity ◽  
Solid Electrolyte ◽  
System Development ◽  
Lithium Ion ◽  
Internal Resistance ◽  
Li Ion Battery ◽  
Battery Cell ◽  
Metal Anode ◽  
Li Ion

Considering the safety issues of Li ion batteries, all-solid-state polymer electrolyte has been one of the promising solutions. In this point, achieving a Li ion conductivity in the solid state electrolytes comparable to liquid electrolytes (>1 mS/cm) is particularly challenging. Employment of polyethylene oxide (PEO) solid electrolyte has not been not enough in this point due to high crystallinity. In this study, hybrid solid electrolyte (HSE) systems are designed with Li1.3Al0.3Ti0.7(PO4)3(LATP), PEO and Lithium hexafluorophosphate (LiPF6) or Lithium bis(trifluoromethanesulfonyl)imide (LiTFSI). Hybrid solid cathode (HSC) is also designed using LATP, PEO and lithium cobalt oxide (LiCoO2, LCO)—lithium manganese oxide (LiMn2O4, LMO). The designed HSE system displays 3.0 × 10−4 S/cm (55 ℃) and 1.8 × 10−3 S/cm (23 ℃) with an electrochemical stability as of 6.0 V without any separation layer introduction. Li metal (anode)/HSE/HSC cell in this study displays initial charge capacity as of 123.4/102.7 mAh/g (55 ℃) and 73/57 mAh/g (25 °C). To these systems, Succinonitrile (SN) has been incorporated as a plasticizer for practical secondary Li ion battery system development to enhance ionic conductivity. The incorporated SN effectively increases the ionic conductivity without any leakage and short-circuits even under broken cell condition. The developed system also overcomes the typical disadvantages of internal resistance induced by Ti ion reduction. In this study, optimized ionic conductivity and low internal resistance inside the Li ion battery cell have been obtained, which suggests a new possibility in the secondary Li ion battery development.

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