Combining X-ray Diffraction and X-ray Absorption Spectroscopy to Unveil Zn Local Environment in Zn-Doped ZrO2 Catalysts

K-space EXAFS spectra; additional PXRD results; EXAFS fitting for reference t-ZrO2; fwhm analysis of first derivative of the Zr K-edge XANES main edge; EXAFS fitting for reference h-ZnO; test Zr K-edge EXAFS fitting of ZrZn-5 using a c-ZrO2 model; additional details on input structures employed in Zn K-edge EXAFS fitting; additional details on cluster size evaluation; additional details on in situ XAS data during activation in H2 and related EXAFS analysis using the Einstein model; in situ XAS data under reaction conditions (CO2/H2, 300 °C, 15 bar)

本数据集包含以下内容：K空间扩展X射线吸收精细结构（EXAFS）光谱；补充的粉末X射线衍射（PXRD）结果；参考四方氧化锆（t-ZrO₂）的EXAFS拟合分析；锆K边X射线吸收近边结构（XANES）主峰一阶导数的半高宽（fwhm）分析；参考纤锌矿氧化锌（h-ZnO）的EXAFS拟合分析；采用立方氧化锆（c-ZrO₂）模型对ZrZn-5开展锆K边EXAFS拟合测试；锌K边EXAFS拟合所用输入结构的补充细节；团簇尺寸评估的补充细节；氢气活化过程中原位X射线吸收光谱（XAS）数据及采用爱因斯坦模型（Einstein model）的相关EXAFS分析的补充细节；反应条件下（CO₂/H₂混合气、300℃、15 bar）的原位X射线吸收光谱（XAS）数据