Méndez Franklin J, Herrera-González Alejandro, Morales Antonio, Bokhimi Xim
Instituto de Física, Universidad Nacional Autónoma de México, Ciudad Universitaria Coyoacán Ciudad de México 04510 Mexico
RSC Adv. 2024 Sep 4;14(39):28301-28307. doi: 10.1039/d4ra03274h.
We present a straightforward method for synthesizing rutile-like Ti Fe O solid solutions at 90 °C, with = 0.02, 0.04, 0.06, and 0.08. Additionally, for reference, we synthesized Fe-free rutile under identical conditions. All samples were characterized using XRPD, Rietveld refinement, elemental analysis, and specific surface area. Further characterization of the pure rutile and the solid solution with = 0.04 was conducted using HRTEM, SEM-EDS, Raman spectroscopy, UV-vis DRS, and Mössbauer spectroscopy. The results indicated that Fe atoms incorporated into the crystalline structure of rutile, replacing Ti atoms. All phases exhibited a tetragonal crystalline structure with lattice parameters that increased with Fe content. Rietveld refinement and the electron microscopy revealed that the crystallites had a morphology elongated along the -axis. Experimental evidence showed that the incorporation of iron into the crystalline structure altered the optical properties, as corroborated through DFT calculations on a Fe-free rutile cluster and one doped with Fe. These calculations also suggest enhancement of the stability of the solid solutions.
我们展示了一种在90°C下合成金红石型TiFeO固溶体的简单方法，其中x = 0.02、0.04、0.06和0.08。此外，作为参考，我们在相同条件下合成了无铁金红石。所有样品均使用XRPD、Rietveld精修、元素分析和比表面积进行表征。使用HRTEM、SEM-EDS、拉曼光谱、紫外-可见漫反射光谱和穆斯堡尔光谱对纯金红石和x = 0.04的固溶体进行了进一步表征。结果表明，铁原子掺入金红石的晶体结构中，取代了钛原子。所有相均呈现四方晶体结构，晶格参数随铁含量增加而增大。Rietveld精修和电子显微镜显示，微晶具有沿c轴伸长的形态。实验证据表明，铁掺入晶体结构改变了光学性质，这通过对无铁金红石簇和一个掺铁金红石簇的DFT计算得到了证实。这些计算还表明固溶体的稳定性有所增强。
