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 ( ZnO 2 ) 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 ZnO 2 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.

The Influence of Sb Doping on the Local Structure and Disorder in Thermoelectric Zno:Sb Thin Films

“…The reverse Monte Carlo (RMC) method with the evolutionary algorithm (EA) approach implemented in the EvAX code [35] was employed to extend the EXAFS analysis at the Zn K-edge up to the distant coordination shells (up to 5.6 Å). This method was successfully used in the past to determine the local atomic structure and its temperature dependence in zinc oxides [35,36] and Nb-doped titanium dioxide [37]. In the RMC/EA method, a large simulation box filled with atoms (supercell) is first built based on the crystallographic structure of the material.…”

Microwave-assisted synthesis and characterization of undoped and manganese doped zinc sulfide nanoparticles

“…The method is based on the evolutionary algorithm (EA), which accelerates the optimization procedure [29], and uses the Morlet wavelet transform (WT) for a comparison of the experimental and calculated EXAFS spectra simultaneously in k and R spaces [30]. Such an approach was successfully used recently to study the local environment in Sm and Y doped ceria thin films [31], Nb-doped TiO 2 thin films [32], Ir-doped ZnO thin films [33] and zinc oxide nanopowders [34].…”

Electrochemical Sensing of Zinc Oxide and Peroxide Nanoparticles: Modification with Meso-tetrakis(4-carboxyphenyl) Porphyrin

“…Cytotoxicity of ZnO 2 is related to H 2 O 2 release, alkalinity, and Zn 2+ itself [19]. The Zn K-edge X-ray absorption spectroscopy can be used to indicate the decomposition of ZnO 2 to ZnO [20]. Scientific investigations into the toxicity of TMONPs these days have largely focused on in vitro, in vivo, in vertebrates, and in invertebrates [21].…”