Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO 2 -bronze nanocrystals in Li-ion battery electrodes

Structural modelling of pair distribution function (PDF) data of complex functional materials can be highly challenging. To aid the understanding of complex PDF data, this article demonstrates a toolbox for PDF analysis. The tools include denoising using principal component analysis together with th...

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Bibliographic Details
Published in:Journal of applied crystallography 2024-08, Vol.57 (Pt 4), p.1171-1183
Main Authors: Karlsen, Martin A, Billet, Jonas, Tao, Songsheng, Van Driessche, Isabel, Billinge, Simon J L, Ravnsbæk, Dorthe B
Format: Article
Language:English
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Summary:Structural modelling of pair distribution function (PDF) data of complex functional materials can be highly challenging. To aid the understanding of complex PDF data, this article demonstrates a toolbox for PDF analysis. The tools include denoising using principal component analysis together with the , and apps available through the online service 'PDF in the cloud' ( , https://pdfitc.org/). The toolbox is used for both and PDF data for 3 nm TiO -bronze nanocrystals, which function as the active electrode material in a Li-ion battery. The tools enable structural modelling of the and PDF data, revealing two pristine TiO phases (bronze and anatase) and two lithiated Li TiO phases (lithiated versions of bronze and anatase), and the phase evolution during galvanostatic cycling is characterized.
ISSN:0021-8898
1600-5767
1600-5767
DOI:10.1107/S1600576724005624