Journal Article

PUBDB-2025-03801

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Reliability of pair distribution function analysis in in situ experiments

Stubkjær, R. B. ; Kløve, M. ; Bertelsen, A.Extern*EMBL* ; Borup, A. B.Extern*XFEL.EU* ; Roelsgaard, M.Extern* ; Iversen, B. B. (Corresponding author)Extern*

2025
Munksgaard Copenhagen

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Please use a persistent id in citations: doi:10.1107/S1600576725001694  doi:10.3204/PUBDB-2025-03801

Abstract: In situ and operando pair distribution function (PDF) studies are becoming commonly used to study chemical reactions, nucleation and growth of nanoparticles, or structural changes during the operation of batteries, catalysts, thermoelectric devices etc. However, repeated time-resolved total scattering experiments and subsequent PDF analysis are often not prioritized due to the scarce synchrotron beam time available. This means that the experimental uncertainty and reproducibility of the experimental methods are unknown, and the full potential of in situ PDF experiments may not be exploited. Here, we quantify the experimental uncertainty of the PDF technique in an in situ study of the hydro­thermal synthesis of ZrO2 nanoparticles. Systematic variation of the parameters used to obtain the PDF shows that the user-defined parameters can potentially affect the chemical conclusions obtained from the time-resolved experiment. We found that comparable results are best obtained using the same input parameters across different experiments. We also compare different PDF algorithms to examine whether the processing algorithm influences the chemical analysis.

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)

Research Program(s):

1. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
2. FS-Proposal: I-20211382 EC (I-20211382-EC) (I-20211382-EC)
3. FS-Proposal: I-20220468 (I-20220468) (I-20220468)

Experiment(s):

1. PETRA Beamline P21.1 (PETRA III)

Appears in the scientific report 2025

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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