Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO2-bronze nanocrystals in Li-ion battery electrodes

Martin A Karlsen; Jonas Billet; Songsheng Tao; Isabel Van Driessche; Simon J L Billinge; Dorthe B Ravnsbæk

doi:10.1107/S1600576724005624

Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO₂-bronze nanocrystals in Li-ion battery electrodes

Martin A Karlsen
, Jonas Billet
, Songsheng Tao
, Isabel Van Driessche
, Simon J L Billinge
, Dorthe B Ravnsbæk^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

2 Citations (Scopus)

Abstract

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 TiO 2-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 TiO 2 phases (bronze and anatase) and two lithiated Li x TiO 2 phases (lithiated versions of bronze and anatase), and the phase evolution during galvanostatic cycling is characterized.

Original language	English
Journal	Journal of Applied Crystallography
Volume	57
Issue	Pt 4
Pages (from-to)	1171-1183
Number of pages	13
ISSN	0021-8898
DOIs	https://doi.org/10.1107/S1600576724005624
Publication status	Published - 1 Aug 2024

Keywords

Li-ion batteries
TiO-bronze
nanocrystalline functional materials
operando
pair distribution function analysis
TiO -bronze

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Cite this

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title = "Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO2-bronze nanocrystals in Li-ion battery electrodes",

abstract = "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 TiO 2-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 TiO 2 phases (bronze and anatase) and two lithiated Li x TiO 2 phases (lithiated versions of bronze and anatase), and the phase evolution during galvanostatic cycling is characterized. ",

keywords = "Li-ion batteries, TiO-bronze, nanocrystalline functional materials, operando, pair distribution function analysis, TiO -bronze",

author = "Karlsen, \{Martin A\} and Jonas Billet and Songsheng Tao and \{Van Driessche\}, Isabel and Billinge, \{Simon J L\} and Ravnsb{\ae}k, \{Dorthe B\}",

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Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO₂-bronze nanocrystals in Li-ion battery electrodes. / Karlsen, Martin A; Billet, Jonas; Tao, Songsheng et al.
In: Journal of Applied Crystallography, Vol. 57, No. Pt 4, 01.08.2024, p. 1171-1183.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

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AU - Karlsen, Martin A

AU - Billet, Jonas

AU - Tao, Songsheng

AU - Van Driessche, Isabel

AU - Billinge, Simon J L

AU - Ravnsbæk, Dorthe B

N1 - © Martin A. Karlsen et al. 2024.

PY - 2024/8/1

Y1 - 2024/8/1

N2 - 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 TiO 2-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 TiO 2 phases (bronze and anatase) and two lithiated Li x TiO 2 phases (lithiated versions of bronze and anatase), and the phase evolution during galvanostatic cycling is characterized.

AB - 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 TiO 2-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 TiO 2 phases (bronze and anatase) and two lithiated Li x TiO 2 phases (lithiated versions of bronze and anatase), and the phase evolution during galvanostatic cycling is characterized.

KW - Li-ion batteries

KW - TiO-bronze

KW - nanocrystalline functional materials

KW - operando

KW - pair distribution function analysis

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