Lithium Chlorides and Bromides as Promising Solid-State Chemistries for Fast Ion Conductors with Good Electrochemical Stability
Reads0
Chats0
TLDR
This study used first principles computation to investigate the Li-ion diffusion, electrochemical stability, and interface stability of chloride and bromide materials and elucidated the origin of their high ionic conductivities and good electrochemical stabilities.Abstract:
Enabling all-solid-state Li-ion batteries requires solid electrolytes with high Li ionic conductivity and good electrochemical stability. Following recent experimental reports of Li3 YCl6 and Li3 YBr6 as promising new solid electrolytes, we used first principles computation to investigate the Li-ion diffusion, electrochemical stability, and interface stability of chloride and bromide materials and elucidated the origin of their high ionic conductivities and good electrochemical stabilities. Chloride and bromide chemistries intrinsically exhibit low migration energy barriers, wide electrochemical windows, and are not constrained to previous design principles for sulfide and oxide Li-ion conductors, allowing for much greater freedom in structure, chemistry, composition, and Li sublattice for developing fast Li-ion conductors. Our study highlights chloride and bromide chemistries as a promising new research direction for solid electrolytes with high ionic conductivity and good stability.read more
Citations
More filters
Journal ArticleDOI
Interfaces and Interphases in All-Solid-State Batteries with Inorganic Solid Electrolytes.
TL;DR: The distinctive features of the typical interfaces and interphases in ASSBs are presented and the recent work on identifying, probing, understanding, and engineering them are summarized.
Journal ArticleDOI
Understanding interface stability in solid-state batteries
Yihan Xiao,Yihan Xiao,Yan Wang,Shou-Hang Bo,Shou-Hang Bo,Jae Chul Kim,Jae Chul Kim,Lincoln J. Miara,Gerbrand Ceder,Gerbrand Ceder +9 more
TL;DR: In this paper, the authors summarize the experimental findings for various classes of solid electrolytes and relate them to computational predictions, with the aim of providing a deeper understanding of the interfacial reactions and insight for the future design and engineering of interfaces in SSBs.
Journal ArticleDOI
Towards high-performance solid-state Li-S batteries: from fundamental understanding to engineering design.
TL;DR: A series of design parameters including sulfur loading, electrolyte thickness, discharge capacity, discharge voltage, and cathode sulfur content are systematically analyzed to study their influence on the gravimetric and volumetric energy densities of SSLSB pouch cells.
Journal ArticleDOI
Progress and perspectives on halide lithium conductors for all-solid-state lithium batteries
Xiaona Li,Jianwen Liang,Xiaofei Yang,Keegan R. Adair,Changhong Wang,Feipeng Zhao,Xueliang Sun +6 more
TL;DR: An overview of halide solid-state electrolytes (SSEs) including their development, structure, ionic conductivity, chemical stability, and current limitations is presented in this article.
Journal ArticleDOI
From nanoscale interface characterization to sustainable energy storage using all-solid-state batteries
TL;DR: This Review summarizes the current nanoscale understanding of the interface chemistries between solid state electrolytes and electrodes for future all solid state batteries and provides a realistic assessment of the current state-of-the-art characterization techniques and evaluate future full cell ASSB prototyping strategies.
References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain,Shyue Ping Ong,Geoffroy Hautier,Wei-Wei Chen,William D. Richards,Stephen Dacek,Shreyas Cholia,Dan Gunter,David Skinner,Gerbrand Ceder,Kristin A. Persson +10 more
TL;DR: The Materials Project (www.materialsproject.org) is a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials as discussed by the authors.
Journal ArticleDOI
A lithium superionic conductor
Noriaki Kamaya,Kenji Homma,Yuichiro Yamakawa,Masaaki Hirayama,Ryoji Kanno,Masao Yonemura,Takashi Kamiyama,Yuki Kato,Shigenori Hama,Koji Kawamoto,Akio Mitsui +10 more
TL;DR: A lithium superionic conductor, Li(10)GeP(2)S(12) that has a new three-dimensional framework structure that exhibits an extremely high lithium ionic conductivity of 12 mS cm(-1) at room temperature, which represents the highest conductivity achieved in a solid electrolyte, exceeding even those of liquid organic electrolytes.
Related Papers (5)
Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations
Yizhou Zhu,Xingfeng He,Yifei Mo +2 more