锐钛矿/板钛矿 (TiO2) 基含碳 (C) 纳米复合材料的尺寸应变线展宽分析：XRPD 和拉曼光谱分析,Acta Crystallographica Section B

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锐钛矿/板钛矿 (TiO2) 基含碳 (C) 纳米复合材料的尺寸应变线展宽分析：XRPD 和拉曼光谱分析
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2022-03-17 , DOI: 10.1107/s2052520622001731
Aleksandar Kremenović ₁ , Mirjana Grujić-Brojčin ₂ , Nataša Tomić ₂ , Vladimir Lazović ₃ , Danica Bajuk-Bogdanović ₄ , Jugoslav Krstić ₅ , Maja Šćepanović ₂

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对两种含有碳 (C) 的锐钛矿/板钛矿 (TiO ₂ ) 基纳米复合材料的 XRPD 图案和拉曼光谱进行了尺寸应变线展宽分析，并将结果与不含碳的类似样品的结果进行了比较。锐钛矿和板钛矿的晶体结构和微观结构，以及它们的相对丰度比，已经通过 Rietveld 方法从 XRPD 数据中进行了细化（忽略了少量的碳）。XRPD 尺寸应变分析为锐钛矿和板钛矿提供了可靠的结构和微观结构结果。^{100-200 cm -1}区域内所有样品的实验拉曼光谱主要由主要由最强烈的锐钛矿 ( E _g ) 和板钛矿 (1_克）。由 XRPD 估计的 14-17 nm 的锐钛矿微晶尺寸表明应用声子限制模型 (PCM) 来分析锐钛矿E _g模式，而相对较大的板钛矿微晶尺寸 (27-29 nm) 没有暗示将 PCM 用于 brookite A _{1 g}模式。由 PCM 计算的锐钛矿E _g模式分布和板钛矿A _{1 g}模式的洛伦兹形状的叠加提供了对 TiO ₂光谱中主要拉曼特征变化的适当模拟基纳米复合材料与碳。在高频范围（1000-2000 cm ^-1）测量的拉曼光谱提供了有关所研究纳米复合材料中碳的信息。场发射扫描电子显微镜 (SEM)、热重分析 (TGA)、傅里叶变换红外 (FTIR) 光谱和氮物理吸附测量的结果支持 XRPD 和拉曼结果。

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Size–strain line-broadening analysis of anatase/brookite (TiO2)-based nanocomposites with carbon (C): XRPD and Raman spectroscopic analysis

A size–strain line-broadening analysis of the XRPD patterns and Raman spectra for two anatase/brookite (TiO₂)-based nanocomposites with carbon (C) was carried out and the results compared with those of a similar sample free of carbon. The crystal structures and microstructures of anatase and brookite, as well as their relative abundance ratio, have been refined from XRPD data by the Rietveld method (the low amount of carbon is neglected). The XRPD size–strain analysis resulted in reliable structure and microstructure results for both anatase and brookite. The experimental Raman spectra of all the samples in the region 100–200 cm⁻¹ are dominated by a strong feature primarily composed of the most intense modes of anatase (E_g) and brookite (A_1g). The anatase crystallite sizes of 14–17 nm, estimated by XRPD, suggest the application of the phonon confinement model (PCM) for the analysis of the anatase E_g mode, whereas the relatively large brookite crystallite size (27–29 nm) does not imply the use of the PCM for the brookite A_1g mode. Superposition of the anatase E_g mode profile, calculated by the PCM, and the Lorentzian shape of the brookite A_1g mode provide an appropriate simulation of the change in the dominant Raman feature in the spectra of TiO₂-based nanocomposites with carbon. Raman spectra measured in the high-frequency range (1000–2000 cm⁻¹) provide information on carbon in the investigated nanocomposite materials. The results from field-emission scanning electron microscope (SEM), thermogravimetric analysis (TGA), Fourier transform infrared (FTIR) spectroscopy and nitrogen physisorption measurements support the XRPD and Raman results.

更新日期：2022-03-17

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