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

IF 6.1 3区材料科学 Q1 Biochemistry, Genetics and Molecular Biology Journal of Applied Crystallography Pub Date : 2024-07-29 eCollection Date: 2024-08-01 DOI:10.1107/S1600576724005624

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

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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 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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纳米晶体功能材料的操作数对分布函数分析：锂离子电池电极中的 TiO2-青铜纳米晶体。

对复杂功能材料的操作数对分布函数（PDF）数据进行结构建模极具挑战性。为了帮助理解复杂的操作数对分布函数数据，本文展示了一个 PDF 分析工具箱。工具包括利用主成分分析法进行去噪，以及通过在线服务 "云中的 PDF"（PDFitc，https://pdfitc.org/）提供的 structureMining、similarityMapping 和 nmfMapping 应用程序。该工具箱适用于 3 nm TiO2-青铜纳米晶体的原位和操作 PDF 数据，该晶体是锂离子电池的活性电极材料。该工具可对原位和运行状态下的 PDF 数据进行结构建模，揭示出两种原始 TiO2 相（青铜相和锐钛矿相）和两种锂化 Li x TiO2 相（青铜相和锐钛矿相的锂化版本），并对电静力循环过程中的相演化进行表征。

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来源期刊

Journal of Applied Crystallography 化学-晶体学

CiteScore

10.00

自引率

3.30%

发文量

178

审稿时长

4.7 months

期刊介绍： Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.