Operando pair distribution function analysis of nanocrystalline functional materials : the case of TiO2-bronze nanocrystals in Li-ion battery electrodes
© Martin A. Karlsen et al. 2024.
| Publié dans: | Journal of applied crystallography. - 1998. - 57(2024), Pt 4 vom: 01. Aug., Seite 1171-1183 |
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| Auteur principal: | |
| Autres auteurs: | , , , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2024
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| Accès à la collection: | Journal of applied crystallography |
| Sujets: | Journal Article Li-ion batteries TiO2-bronze nanocrystalline functional materials operando pair distribution function analysis |
| Résumé: | © Martin A. Karlsen et al. 2024. Structural modelling of operando pair distribution function (PDF) data of complex functional materials can be highly challenging. To aid the understanding of complex operando PDF data, this article demonstrates a toolbox for PDF analysis. The tools include denoising using principal component analysis together with the structureMining, similarityMapping and nmfMapping apps available through the online service 'PDF in the cloud' (PDFitc, https://pdfitc.org/). The toolbox is used for both ex situ and operando PDF data for 3 nm TiO2-bronze nanocrystals, which function as the active electrode material in a Li-ion battery. The tools enable structural modelling of the ex situ and operando PDF data, revealing two pristine TiO2 phases (bronze and anatase) and two lithiated Li x TiO2 phases (lithiated versions of bronze and anatase), and the phase evolution during galvanostatic cycling is characterized |
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| Description: | Date Revised 08.08.2024 published: Electronic-eCollection Citation Status PubMed-not-MEDLINE |
| ISSN: | 0021-8898 |
| DOI: | 10.1107/S1600576724005624 |