In Situ Study of Zinc Peroxide Decomposition to Zinc Oxide by X-Ray Absorption Spectroscopy and Reverse Monte Carlo Simulations

Aleksejs Kuzmins; Inga Pudža; Konstantin Klementiev

doi:10.1002/pssb.202200001

In Situ Study of Zinc Peroxide Decomposition to Zinc Oxide by X-Ray Absorption Spectroscopy and Reverse Monte Carlo Simulations

Aleksejs Kuzmins^*
, Inga Pudža
, Konstantin Klementiev

^*Corresponding author for this work

Lund University

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

The Zn K-edge X-ray absorption spectroscopy is used to investigate in situ the decomposition of zinc peroxide ((Formula presented.)) to zinc oxide (ZnO). Principal component and linear combination analyses of the extended X-ray absorption fine structure (EXAFS) spectra are employed to identify the phase composition of the oxide upon heating to 900 °C. Only the (Formula presented.) phase is found up to 180 °C, whereas only the nanocrystalline ZnO phase is occurring above 250 °C. Detailed structural information on the temperature dependence of the local environment of zinc atoms is obtained using the reverse Monte Carlo (RMC) simulations. A strong increase of disorder is found upon approaching the decomposition temperature, evidenced by the broadening of Zn–O and Zn–Zn pair distribution functions (PDFs) and related mean-square relative displacements.

Original language	English
Article number	2200001
Journal	Physica Status Solidi (B): Basic Research
Volume	259
Issue number	9
DOIs	https://doi.org/10.1002/pssb.202200001
Publication status	Published - Sept 2022

Keywords

EXAFS
phase transition
reverse Monte Carlo method
X-ray absorption spectroscopy
ZnO

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10.1002/pssb.202200001

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title = "In Situ Study of Zinc Peroxide Decomposition to Zinc Oxide by X-Ray Absorption Spectroscopy and Reverse Monte Carlo Simulations",

abstract = "The Zn K-edge X-ray absorption spectroscopy is used to investigate in situ the decomposition of zinc peroxide ((Formula presented.)) to zinc oxide (ZnO). Principal component and linear combination analyses of the extended X-ray absorption fine structure (EXAFS) spectra are employed to identify the phase composition of the oxide upon heating to 900 °C. Only the (Formula presented.) phase is found up to 180 °C, whereas only the nanocrystalline ZnO phase is occurring above 250 °C. Detailed structural information on the temperature dependence of the local environment of zinc atoms is obtained using the reverse Monte Carlo (RMC) simulations. A strong increase of disorder is found upon approaching the decomposition temperature, evidenced by the broadening of Zn–O and Zn–Zn pair distribution functions (PDFs) and related mean-square relative displacements.",

keywords = "EXAFS, phase transition, reverse Monte Carlo method, X-ray absorption spectroscopy, ZnO",

author = "Aleksejs Kuzmins and Inga Pud{\v z}a and Konstantin Klementiev",

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year = "2022",

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doi = "10.1002/pssb.202200001",

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journal = "Physica Status Solidi (B): Basic Research",

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T1 - In Situ Study of Zinc Peroxide Decomposition to Zinc Oxide by X-Ray Absorption Spectroscopy and Reverse Monte Carlo Simulations

AU - Kuzmins, Aleksejs

AU - Pudža, Inga

AU - Klementiev, Konstantin

PY - 2022/9

Y1 - 2022/9

N2 - The Zn K-edge X-ray absorption spectroscopy is used to investigate in situ the decomposition of zinc peroxide ((Formula presented.)) to zinc oxide (ZnO). Principal component and linear combination analyses of the extended X-ray absorption fine structure (EXAFS) spectra are employed to identify the phase composition of the oxide upon heating to 900 °C. Only the (Formula presented.) phase is found up to 180 °C, whereas only the nanocrystalline ZnO phase is occurring above 250 °C. Detailed structural information on the temperature dependence of the local environment of zinc atoms is obtained using the reverse Monte Carlo (RMC) simulations. A strong increase of disorder is found upon approaching the decomposition temperature, evidenced by the broadening of Zn–O and Zn–Zn pair distribution functions (PDFs) and related mean-square relative displacements.

AB - The Zn K-edge X-ray absorption spectroscopy is used to investigate in situ the decomposition of zinc peroxide ((Formula presented.)) to zinc oxide (ZnO). Principal component and linear combination analyses of the extended X-ray absorption fine structure (EXAFS) spectra are employed to identify the phase composition of the oxide upon heating to 900 °C. Only the (Formula presented.) phase is found up to 180 °C, whereas only the nanocrystalline ZnO phase is occurring above 250 °C. Detailed structural information on the temperature dependence of the local environment of zinc atoms is obtained using the reverse Monte Carlo (RMC) simulations. A strong increase of disorder is found upon approaching the decomposition temperature, evidenced by the broadening of Zn–O and Zn–Zn pair distribution functions (PDFs) and related mean-square relative displacements.

KW - EXAFS

KW - phase transition

KW - reverse Monte Carlo method

KW - X-ray absorption spectroscopy

KW - ZnO

UR - https://onlinelibrary.wiley.com/doi/10.1002/pssb.202200001

UR - https://www.scopus.com/pages/publications/85127272964

U2 - 10.1002/pssb.202200001

DO - 10.1002/pssb.202200001

M3 - Article

SN - 0370-1972

VL - 259

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

IS - 9

M1 - 2200001

ER -

In Situ Study of Zinc Peroxide Decomposition to Zinc Oxide by X-Ray Absorption Spectroscopy and Reverse Monte Carlo Simulations

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Keywords

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