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Structural and electrochemical properties of type VIII Ba8Ga16−δSn30+δ clathrate (δ ≈ 1) during lithiation
Authors:
Andrew
Dopilka
(Arizona State University)
,
Amanda
Childs
(University of Delaware)
,
Alexander
Ovchinnikov
(University of Delaware; Stockholm University)
,
Ran
Zhao
(Arizona State University)
,
Svilen
Bobev
(University of Delaware)
,
Xihong
Peng
(Arizona State University)
,
Candace
Chan
(Arizona State University; Max-Planck-Institut für Kohlenforschung)
Co-authored by industrial partner:
No
Type:
Journal Paper
Journal:
Acs Applied Materials & Interfaces
State:
Published (Approved)
Published:
September 2021
Diamond Proposal Number(s):
22209

Abstract: The clathrate was prepared in a Sn flux using conditions that favor the type VIII over type I clathrate structure as described previously and the composition was confirmed by single-crystal X-ray diffraction (XRD). More details can be found in the Supporting Information. Slurries containing the active material (type VIII clathrate or commercially obtained β-Sn powder), carbon black, and binder were prepared and coated onto the copper foil (see the Supporting Information). These composite electrodes were then lithiated galvanostatically in half-cells with lithium metal and then extracted for ex situ measurements. Synchrotron X-ray pair distribution (PDF) measurements were conducted at Diamond Light Source (Didcot, U.K.) at the I15-I dedicated PDF beamline with λ = 0.161669 Å. The atomic PDF, G(r), as defined by Billinge et al., was generated from the total scattering data using PDFgetx3 within the xPDF suite software package. The first-principles density functional theory (DFT) calculations were performed in a similar manner to our previous work and are described in more detail in the Supporting Information. The Gibbs free-energy change, average lithiation voltage, and formation energy were calculated as described previously. The climbing image nudged elastic band (NEB) method was used to calculate the Li migration barriers.
Journal Keywords: Crystal structure; Lithiation; Electrodes; Solvates; Chemical structure
Diamond Keywords: Batteries; Lithium-ion
Subject Areas:
Materials,
Chemistry,
Energy
Instruments:
I15-1-X-ray Pair Distribution Function (XPDF)
Added On:
07/09/2021 09:54
Documents:
acsami.1c07240.pdf
Discipline Tags:
Energy Storage
Energy
Physical Chemistry
Energy Materials
Chemistry
Materials Science
Metallurgy
Technical Tags:
Scattering
Pair Distribution Function (PDF)