论文标题
通过X射线吸收光谱和反向蒙特卡洛模拟对氧化锌分解锌的原位研究
In situ study of zinc peroxide decomposition to zinc oxide by X-ray absorption spectroscopy and reverse Monte-Carlo simulations
论文作者
论文摘要
Zn K-边缘X射线吸收光谱已用于原位研究过氧化锌（ZnO $ _2 $）对氧化锌（ZnO）的分解。已经采用了EXAFS光谱的主要成分和线性组合分析来鉴定加热时氧化物的相组成，至900 $^\ circe $ c。仅发现Zno $ _2 $ eptaile最多可达180美元$^\ Circ $ c，而仅纳米晶体ZnO阶段发生在250 $^\ circe $ c以上。使用反向蒙特卡洛模拟获得了有关锌原子局部环境温度依赖性的详细结构信息。接近分解温度时，发现了障碍的强烈增加，这可以通过Zn-O和Zn-Zn对分布函数以及相关的均方相对位移的扩展证明。
The Zn K-edge X-ray absorption spectroscopy has been used to investigate in situ the decomposition of zinc peroxide (ZnO$_2$) to zinc oxide (ZnO). Principal component and linear combination analyses of the EXAFS spectra have been employed to identify the phase composition of the oxide upon heating to 900$^\circ$C. Only the ZnO$_2$ phase has been found up to 180$^\circ$C, whereas only the nanocrystalline ZnO phase has occurred above 250$^\circ$C. Detailed structural information on the temperature dependence of the local environment of zinc atoms has been obtained using the reverse Monte Carlo simulations. A strong increase of disorder has been found upon approaching the decomposition temperature, evidenced by the broadening of Zn-O and Zn-Zn pair distribution functions and related mean-square relative displacements.
