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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Nitrogen Location and Ti-O Bond Distances in Pristine and N-Doped TiO2 Anatase Thin Films by X-ray Absorption Studies
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Nitrogen Location and Ti-O Bond Distances in Pristine and N-Doped TiO2 Anatase Thin Films by X-ray Absorption Studies

机译：X射线吸收研究原始和N掺杂的TiO2锐钛矿薄膜中的氮位置和Ti-O键距

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摘要

This Article reports detailed extended X-ray absorption fine structure (EXAFS) analysis of spray pyrolysis synthesized TiO2 thin films to locate the position of nitrogen in N-doped phase pure (anatase) TiO2 and evaluate Ti-O bond distances and the coordination number of Ti. The thin films were synthesized at three different substrate temperatures viz. 400, 450, and 500 degrees C leading to concomitant occurrence of varying nitrogen concentration (N/Ti) of 0.282, 0.237, and 0.24, respectively. The coordination number extracted from the EXAFS fitting revealed that films synthesized at 450 degrees C are stoichiometric, whereas those synthesized at 400 and 500 degrees C are substoichiometric. The intensity of near edge peaks in XAS was employed to delineate the contribution from both symmetry of TiO6 polyhedra and particle size. The axial and equatorial Ti-O bond distances, corresponding to the different nitrogen concentrations, extracted from the EXAFS fitting, showed good agreement with those calculated from density functional theory calculations quoted in the literature. An increase in the axial and equatorial bond distances with respect to pristine TiO2 is observed and is attributed to the dominant effect of nitrogen occupancy in the interstitial position.
机译：本文报道了喷雾热解合成TiO2薄膜的详细扩展X射线吸收精细结构（EXAFS）分析，以定位氮掺杂N相纯（锐钛矿）TiO2中的氮原子位置，并评估Ti-O键的距离和碳的配位数。钛薄膜是在三种不同的基板温度下合成的。 400、450和500摄氏度导致相应的氮气浓度（N / Ti）分别为0.282、0.237和0.24。从EXAFS拟合中提取的配位数表明，在450摄氏度下合成的薄膜是化学计量的，而在400和500摄氏度下合成的薄膜是亚化学计量的。利用XAS中近边缘峰的强度来描述TiO6多面体的对称性和粒径的贡献。从EXAFS拟合中提取的轴向和赤道的Ti-O键距对应于不同的氮浓度，与文献中引用的密度泛函理论计算得出的值显示出良好的一致性。观察到相对于原始TiO 2的轴向和赤道键距的增加，这归因于间隙位置中氮占据的主要作用。

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