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Structural and electrochemical properties of type VIII Ba8Ga16−δSn30+δ clathrate (δ ≈ 1) during lithiation

DOI: 10.1021/acsami.1c07240 DOI Help

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

Open Access Open Access

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


Discipline Tags:

Energy Storage Energy Physical Chemistry Energy Materials Chemistry Materials Science Metallurgy

Technical Tags:

Scattering Pair Distribution Function (PDF)