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Material design of high-capacity Li-rich layered-oxide electrodes: Li2MnO3 and beyond

Journal Article · · Energy & Environmental Science
DOI:https://doi.org/10.1039/c7ee01782k· OSTI ID:1411441
 [1];  [1];  [1];  [1];  [1];  [2];  [2];  [1]
  1. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
  2. Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division
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Lithium-ion batteries (LIBs) have been used widely in portable electronics, and hybrid-electric and all-electric vehicles for many years. However, there is a growing need to develop new cathode materials that will provide higher cell energy densities for advanced applications. Several candidates, including Li2MnO3-stabilized LiM'O2 (M' = Mn/Ni/Co) structures, Li2Ru0.75Sn0.25O3 (i.e., 3Li2RuO3–Li2SnO3), and disordered Li2MoO3–LiCrO2 compounds can yield capacities exceeding 200 mA h g-1, alluding to the constructive role that Li2MO3 (M4+) end-member compounds play in the electrochemistry of these systems. Here in this paper, we catalog the family of Li2MO3 compounds as active cathodes or inactive stabilizing agents using high-throughput density functional theory (HT-DFT). With an exhaustive search based on design rules that include phase stability, cell potential, resistance to oxygen evolution, and metal migration, we predict a number of new Li2MIO3–Li2MIIO3 active/inactive electrode pairs, in which MI and MII are transition- or post-transition metal ions, that can be tested experimentally for high-energy-density LIBs.
Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)
Sponsoring Organization:
National Scientific Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC02-05CH11231; AC02-06CH11357
OSTI ID:
1411441
Journal Information:
Energy & Environmental Science, Journal Name: Energy & Environmental Science Journal Issue: 10 Vol. 10; ISSN 1754-5692; ISSN EESNBY
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English

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Tuning Anionic Redox Activity and Reversibility for a High‐Capacity Li‐Rich Mn‐Based Oxide Cathode via an Integrated Strategy journal March 2019
Layer‐Based Heterostructured Cathodes for Lithium‐Ion and Sodium‐Ion Batteries journal February 2019
Manganese‐Based Na‐Rich Materials Boost Anionic Redox in High‐Performance Layered Cathodes for Sodium‐Ion Batteries journal May 2019
Suppression of Voltage Decay through Manganese Deactivation and Nickel Redox Buffering in High-Energy Layered Lithium-Rich Electrodes journal May 2018
Native Vacancy Enhanced Oxygen Redox Reversibility and Structural Robustness journal December 2018
Computational screening of anode materials for potassium‐ion batteries journal August 2019
Network analysis of synthesizable materials discovery journal May 2019
Approaching the limits of cationic and anionic electrochemical activity with the Li-rich layered rocksalt Li3IrO4 journal December 2017
Fundamental understanding and practical challenges of anionic redox activity in Li-ion batteries journal April 2018
Voltage decay and redox asymmetry mitigation by reversible cation migration in lithium-rich layered oxide electrodes journal January 2020
Role of transition metals in a charge transfer mechanism and oxygen removal in Li 1.17 Ni 0.17 Mn 0.5 Co 0.17 O 2 : experimental and first-principles analysis journal January 2018
The quest for manganese-rich electrodes for lithium batteries: strategic design and electrochemical behavior journal January 2018
Defect chemical studies on oxygen release from the Li-rich cathode material Li 1.2 Mn 0.6 Ni 0.2 O 2−δ journal January 2019
A cross-like hierarchical porous lithium-rich layered oxide with (110)-oriented crystal planes as a high energy density cathode for lithium ion batteries journal January 2019
Enhanced structural stability and overall conductivity of Li-rich layered oxide materials achieved by a dual electron/lithium-conducting coating strategy for high-performance lithium-ion batteries journal January 2019
Review on anionic redox in sodium-ion batteries journal January 2019
Discovery and design of lithium battery materials via high-throughput modeling journal December 2018
Computational Screening of Anode Materials for Sodium-Ion Batteries journal January 2019
Structural and Electrochemical Characterization of Thin Film Li 2 MoO 3 Electrodes journal January 2019
Network analysis of synthesizable materials discovery text January 2018

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