DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Atomic insights into the oxidative degradation mechanisms of sulfide solid electrolytes

Journal Article · · Cell Reports Physical Science

Not Available

Research Organization:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Organization:
USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)
Grant/Contract Number:
SC0012704
OSTI ID:
2331510
Report Number(s):
BNL--225459-2024-JAAM; S2666386424001450; 101909; PII: S2666386424001450
Journal Information:
Cell Reports Physical Science, Journal Name: Cell Reports Physical Science Journal Issue: 4 Vol. 5; ISSN 2666-3864
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

References (93)

Revealing the Impact of Cl Substitution on the Crystallization Behavior and Interfacial Stability of Superionic Lithium Argyrodites journal September 2022
A Battery Made from a Single Material journal April 2015
Solid‐State Batteries: Sulfide‐Based Solid‐State Electrolytes: Synthesis, Stability, and Potential for All‐Solid‐State Batteries (Adv. Mater. 44/2019) journal September 2019
Electrochemical Stability of Li 10 GeP 2 S 12 and Li 7 La 3 Zr 2 O 12 Solid Electrolytes journal January 2016
Sulfide Solid Electrolytes for Lithium Battery Applications journal August 2018
Toward Higher Voltage Solid‐State Batteries by Metastability and Kinetic Stability Design journal July 2020
Tuned Reactivity at the Lithium Metal–Argyrodite Solid State Electrolyte Interphase journal September 2023
Materials Design Principles for Air‐Stable Lithium/Sodium Solid Electrolytes journal August 2020
Observation of Interfacial Degradation of Li 6 PS 5 Cl against Lithium Metal and LiCoO 2 via In Situ Electrochemical Raman Microscopy journal March 2020
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Progress and prospective of solid-state lithium batteries journal February 2013
A fast and robust algorithm for Bader decomposition of charge density journal June 2006
Generating derivative structures at a fixed concentration journal June 2012
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis journal February 2013
Efficient implementation of core-excitation Bethe–Salpeter equation calculations journal December 2015
Performance-limiting factors of graphite in sulfide-based all-solid-state lithium-ion batteries journal September 2021
Li metal stability enhancement of Sn-doped Li2S-P2S5 glass-ceramics electrolyte journal September 2021
Interfaces in all solid state Li-metal batteries: A review on instabilities, stabilization strategies, and scalability journal March 2022
Interfacial challenges for all-solid-state batteries based on sulfide solid electrolytes journal March 2021
Computation-Accelerated Design of Materials and Interfaces for All-Solid-State Lithium-Ion Batteries journal October 2018
Computational study of crystalline and glassy lithium thiophosphates: Structure, thermodynamic stability and transport properties journal December 2020
A K-edge P XANES study of phosphorus compounds in solution journal March 2019
Interface engineering of sulfide electrolytes for all-solid-state lithium batteries journal November 2018
Recent development of lithium argyrodite solid-state electrolytes for solid-state batteries: Synthesis, structure, stability and dynamics journal May 2021
Crystal structure and phase transitions of the lithium ionic conductor Li3PS4 journal February 2011
Interphase formation on lithium solid electrolytes—An in situ approach to study interfacial reactions by photoelectron spectroscopy journal October 2015
Interphase formation and degradation of charge transfer kinetics between a lithium metal anode and highly crystalline Li7P3S11 solid electrolyte journal March 2016
Interfacial reactivity and interphase growth of argyrodite solid electrolytes at lithium metal electrodes journal May 2018
Innovative Approaches to Li-Argyrodite Solid Electrolytes for All-Solid-State Lithium Batteries journal May 2021
Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and GW journal July 2022
Weak Correlation between the Polyanion Environment and Ionic Conductivity in Amorphous Li–P–S Superionic Conductors journal January 2023
Interface Stability in Solid-State Batteries journal December 2015
Direct Observation of the Interfacial Instability of the Fast Ionic Conductor Li 10 GeP 2 S 12 at the Lithium Metal Anode journal March 2016
Interface Stability of Argyrodite Li 6 PS 5 Cl toward LiCoO 2 , LiNi 1/3 Co 1/3 Mn 1/3 O 2 , and LiMn 2 O 4 in Bulk All-Solid-State Batteries journal April 2017
Evolution at the Solid Electrolyte/Gold Electrode Interface during Lithium Deposition and Stripping journal March 2017
Structural and Electronic-State Changes of a Sulfide Solid Electrolyte during the Li Deinsertion–Insertion Processes journal May 2017
Capacity Fade in Solid-State Batteries: Interphase Formation and Chemomechanical Processes in Nickel-Rich Layered Oxide Cathodes and Lithium Thiophosphate Solid Electrolytes journal June 2017
Understanding the Effect of Interlayers at the Thiophosphate Solid Electrolyte/Lithium Interface for All-Solid-State Li Batteries journal November 2018
Electrochemical Redox Behavior of Li Ion Conducting Sulfide Solid Electrolytes journal January 2019
Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part II: Quantitative Fitting of Spectra journal October 2019
Informed Chemical Classification of Organophosphorus Compounds via Unsupervised Machine Learning of X-ray Absorption Spectroscopy and X-ray Emission Spectroscopy journal July 2022
X-ray Photoelectron Spectroscopy Probing of the Interphase between Solid-State Sulfide Electrolytes and a Lithium Anode journal December 2019
Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles journal October 2017
Ultrathin Amorphous Titania on Nanowires: Optimization of Conformal Growth and Elucidation of Atomic-Scale Motifs journal April 2019
First-Principles Study of Microscopic Electrochemistry at the LiCoO2 Cathode/LiNbO3 Coating/β-Li3PS4 Solid Electrolyte Interfaces in an All-Solid-State Battery journal March 2021
Microscopic Degradation Mechanism of Argyrodite-Type Sulfide at the Solid Electrolyte–Cathode Interface journal May 2023
Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations journal October 2015
Insights into the Performance Limits of the Li 7 P 3 S 11 Superionic Conductor: A Combined First-Principles and Experimental Study journal March 2016
Interfacial Processes and Influence of Composite Cathode Microstructure Controlling the Performance of All-Solid-State Lithium Batteries journal May 2017
The Detrimental Effects of Carbon Additives in Li 10 GeP 2 S 12 -Based Solid-State Batteries journal October 2017
Nanostructure of the Interphase Layer between a Single Li Dendrite and Sulfide Electrolyte in All-Solid-State Li Batteries journal August 2022
Solvent-Engineered Design of Argyrodite Li 6 PS 5 X (X = Cl, Br, I) Solid Electrolytes with High Ionic Conductivity journal November 2018
Unravelling the Chemistry and Microstructure Evolution of a Cathodic Interface in Sulfide-Based All-Solid-State Li-Ion Batteries journal September 2019
Elucidating Reversible Electrochemical Redox of Li 6 PS 5 Cl Solid Electrolyte journal August 2019
Challenges for Rechargeable Li Batteries journal February 2010
Interfacial Observation between LiCoO 2 Electrode and Li 2 S−P 2 S 5 Solid Electrolytes of All-Solid-State Lithium Secondary Batteries Using Transmission Electron Microscopy journal February 2010
A solid future for battery development journal September 2016
Promoting favorable interfacial properties in lithium-based batteries using chlorine-rich sulfide inorganic solid-state electrolytes journal April 2022
Random forest machine learning models for interpretable X-ray absorption near-edge structure spectrum-property relationships journal July 2020
Clarifying the relationship between redox activity and electrochemical stability in solid electrolytes journal January 2020
A dynamic stability design strategy for lithium metal solid state batteries journal May 2021
Simulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes journal June 2023
Lithium-ion-conductive sulfide polymer electrolyte with disulfide bond-linked PS4 tetrahedra for all-solid-state batteries journal November 2021
First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries journal January 2016
Redox-active cathode interphases in solid-state batteries journal January 2017
All-solid-state lithium batteries enabled by sulfide electrolytes: from fundamental research to practical engineering design journal January 2021
Doping strategy and mechanism for oxide and sulfide solid electrolytes with high ionic conductivity journal January 2022
Advances in the ocean-3 spectroscopy package journal January 2022
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Deciphering phase evolution in complex metal oxide thin films via high-throughput materials synthesis and characterization journal January 2023
Inhomogeneous Electron Gas journal November 1964
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Ab initiomolecular dynamics for liquid metals journal January 1993
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Algorithm for generating derivative structures journal June 2008
Generating derivative structures from multilattices: Algorithm and application to hcp alloys journal July 2009
Bethe-Salpeter equation calculations of core excitation spectra journal March 2011
On representing chemical environments journal May 2013
Structures, Li + mobilities, and interfacial properties of solid electrolytes Li 3 PS 4 and Li 3 PO 4 from first principles journal September 2013
Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride journal December 2018
Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy journal April 2020
Generalized Gradient Approximation Made Simple journal October 1996
Phonons and related crystal properties from density-functional perturbation theory journal July 2001
VESTA : a three-dimensional visualization system for electronic and structural analysis journal May 2008
The geometry of polyhedral distortions. Predictive relationships for the phosphate group journal May 1974
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT journal June 2005
Operando Analysis of Interphase Dynamics in Anode-Free Solid-State Batteries with Sulfide Electrolytes journal July 2021
Nanoscale Interface Modification of LiCoO 2 by Al 2 O 3 Atomic Layer Deposition for Solid-State Li Batteries journal January 2012
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy journal July 2019