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Elucidating the Determinants of Alkali Ionic Conductivity in Oxide and Sulfide Frameworks

Technical Report ·
DOI:https://doi.org/10.2172/1840687· OSTI ID:1840687
 [1]
  1. Univ. of California, San Diego, CA (United States)
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The aim of this project is to elucidate the structural and chemical factors determining alkali conductivity in oxide and sulfide frameworks using large scale first principles calculations and topological analysis. The facile conduction of alkali ions in oxide and sulfide host structures is of critical importance in energy storage. Today, the dominant form of energy storage in portable electronics is the rechargeable alkali-ion battery, a device that functions entirely on the basis of the reversible transport of alkali ions. The Li+/Na+ conductivity of a cathode has a direct influence on the rate capability of a Li/Na-ion battery, i.e., the speed at which it can be charged and discharged. Alkali conductivity is arguably of even greater importance in the solid electrolytes currently being investigated for high safety, high energy all-solid-state batteries. The research performed in this project has provided critical new insights into the diffusion mechanisms in state-of-the-art alkali superionic conductors such as Li7P3S11, Li3OCl1-xBrx anti-perovskite, argyrodite Li6 PS5Cl. Two potential novel lithium superionic conductors (Li3Y(PS4)2 and Li5PS4Cl2) with improved electrochemical stabilities were predicted. We have also conducted in-depth studies into alkali conduction in several important classes of electrodes, including the layered P2 NaMO2 oxides and the highly promising novel disordered rock salt Li3+xV2O5 anode for high-rate applications. This project has resulted in more than 10 peer-reviewed articles in highly regarded journals as well as a new open-source software framework (pymatgen-analysis-diffusion) that is widely used by the materials research community for the study of diffusion in materials.

Research Organization:
Univ. of California, San Diego, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0012118
OSTI ID:
1840687
Report Number(s):
DOE-UCSD-12118
Country of Publication:
United States
Language:
English

References (10)

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
Understanding the Electrochemical Properties of Naphthalene Diimide: Implication for Stable and High-Rate Lithium-Ion Battery Electrodes journal April 2018
Rational Composition Optimization of the Lithium-Rich Li 3 OCl 1– x Br x Anti-Perovskite Superionic Conductors journal May 2015
Li 3 Y(PS 4 ) 2 and Li 5 PS 4 Cl 2 : New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations journal November 2016
Effects of Transition-Metal Mixing on Na Ordering and Kinetics in Layered P 2 Oxides journal June 2017
Understanding the Electrochemical Mechanisms Induced by Gradient Mg 2+ Distribution of Na-Rich Na 3+ x V 2– x Mg x (PO 4 ) 3 /C for Sodium Ion Batteries journal March 2018
Elucidating the Limit of Li Insertion into the Spinel Li 4 Ti 5 O 12 journal May 2019
A disordered rock salt anode for fast-charging lithium-ion batteries journal September 2020
Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors journal September 2016
Direct Observation of Halide Migration and its Effect on the Photoluminescence of Methylammonium Lead Bromide Perovskite Single Crystals journal September 2017

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25 ENERGY STORAGE
lithium
batteries
solid
electrolytes
diffusion
dft
aimd