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首页> 外文期刊>Applied Surface Science >Dehydration and dehydroxylation of C-S-H phases synthesized on silicon wafers
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Dehydration and dehydroxylation of C-S-H phases synthesized on silicon wafers

机译：硅片上合成的C-S-H相的脱水和脱羟基

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摘要

In this work, the synthesis of specific ultrathin Calcium-Silicate-Hydrate (C-S-H) phases on silicon wafers and their transformation into C-S phases is achieved. Specific mineral phases are identified, and the synthesis is successful controlled. Samples are investigated by means of Fourier Transform Infrared (FTIR) spectroscopy and X-ray Diffraction (XRD) and the results are analyzed based on first-principles calculations. When C-S-H phases are transformed into C-S phases, only a few reflexes are detected on XRD, and the coherent scattering domains decrease with the increment of the temperature and time of exposure. This behavior is explained by the Ca/Si changes, which are identified by changes in the FTIR spectra. A thermodynamic analysis is performed with the help of first-principles calculations to underline the influence of the calcium-to-silicon (Ca/Si) ratio in the process of dehydroxylation. To increase the Ca/Si ratio water is partially substituted by methanol at the synthesis. This is observed in the FTIR spectra and is confirmed by lower temperatures of dehydroxylation. The catalytic nature of calcium towards the dehydroxylation is confirmed. The core of this work lies in the preparation of a model, which perfection makes possible to model reactivity, stability and mechanical properties using first-principles calculations, and is the starting point for the synthesis of many others. (C) 2017 Elsevier B.V. All rights reserved.
机译：在这项工作中，可以在硅片上合成特定的超薄水合硅酸钙（C-S-H）相并将其转变为C-S相。确定了特定的矿物相，并成功控制了合成。通过傅立叶变换红外（FTIR）光谱和X射线衍射（XRD）对样品进行研究，并基于第一性原理计算对结果进行分析。当C-S-H相转变为C-S相时，在XRD上仅检测到少量反射，并且相干散射域随温度和曝光时间的增加而减小。 Ca / Si的变化可以解释这种现象，而FTIR光谱的变化可以识别出Ca / Si的变化。在第一性原理计算的帮助下进行热力学分析，以强调钙硅比（Ca / Si）在脱羟基过程中的影响。为了增加Ca / Si比，在合成过程中，水被甲醇部分取代。这在FTIR光谱中观察到，并通过较低的脱羟基温度得到证实。证实了钙对脱羟基的催化性质。这项工作的核心在于模型的准备，该模型的完善使得可以使用第一原理计算对反应性，稳定性和力学性能进行建模，并且是许多其他模型合成的起点。 （C）2017 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2018年第1期|589-595|共7页
  • 作者

    Giraudo Nicolas; Bergdolt Samuel; Laye Fabrice; Krolla Peter; Lahann Joerg; Thissen Peter;

  • 作者单位

    KIT, IFG, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany;

    KIT, IFG, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany;

    KIT, IFG, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany;

    KIT, IFG, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany;

    KIT, IFG, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany|Univ Michigan, Biointerfaces Inst, 2800 Plymouth Rd, Ann Arbor, MI 48109 USA|Univ Michigan, Dept Biomed Engn, 2800 Plymouth Rd, Ann Arbor, MI 48109 USA|Univ Michigan, Dept Chem Engn, 2800 Plymouth Rd, Ann Arbor, MI 48109 USA;

    KIT, IFG, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany;

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  • 正文语种 eng
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  • 关键词

    Calcium-Silicate-Hydrate phases; Fourier transform infrared spectroscopy; X-ray diffraction; Density functional theory; Ca/Si ratio;

    机译：硅酸钙水合物相;傅里叶红外光谱;X射线衍射;密度泛函理论;Ca / Si比;

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