Structural originations of irreversible capacity loss from highly lithiated copper oxides

Journal Article · Tue Feb 07 00:00:00 EST 2012 · J. Solid State Chem.

DOI:https://doi.org/10.1016/j.jssc.2011.07.007· OSTI ID:1024496

Love, Corey T; Dmowski, Wojtek; Johannes, Michelle D; Swider-Lyons, Karen E ^[1]

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1. Tennessee-K

We use electrochemistry, high-energy X-ray diffraction (XRD) with pair-distribution function analysis (PDF), and density functional theory (DFT) to study the instabilities of Li{sub 2}CuO{sub 2} at varying state of charge. Rietveld refinement of XRD patterns revealed phase evolution from pure Li{sub 2}CuO{sub 2} body-centered orthorhombic (Immm) space group to multiphase compositions after cycling. The PDF showed CuO{sub 4} square chains with varying packing during electrochemical cycling. Peaks in the G(r) at the Cu-O distance for delithiated, LiCuO{sub 2}, showed CuO{sub 4} square chains with reduced ionic radius for Cu in the 3+ state. At full depth of discharge to 1.5 V, CuO was observed in fractions greater than the initial impurity level which strongly affects the reversibility of the lithiation reactions contributing to capacity loss. DFT calculations showed electron removal from Cu and O during delithiation of Li{sub 2}CuO{sub 2}.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
• Sponsoring Organization: U.S. OFFICE OF NAVAL RESEARCH
• OSTI ID: 1024496
• Journal Information: J. Solid State Chem., Vol. 184, Issue (9) ; 09, 2011; ISSN 0022-4596
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CAPACITY
COPPER OXIDES
ELECTROCHEMISTRY
ELECTRONS
DENSITY FUNCTIONAL METHOD
INSTABILITY
LITHIUM COMPOUNDS
REMOVAL
SPACE GROUPS
X-RAY DIFFRACTION