Dataset for "Light and Mass Transport Computations Guide the Fabrication of 3D-Structured TiO2 and Au/TiO2 Aerogel Photocatalysts for Efficient Hydrogen Production in the Gas Phase"

This dataset is related to "Light and Mass Transport Computations Guide the Fabrication of 3D-Structured TiO₂ and Au/TiO₂ Aerogel Photocatalysts for Efficient Hydrogen Production in the Gas Phase" published in <em> Chemistry of Materials</em> <strong>2023</strong> <em>35</em> (10), 3849-3858. Each file contains the dataset for the respective Figure. <strong>File 'Figure 1': </strong>Optical Photograph and SEM images of a 3D printed TiO₂ aerogel. <strong>File 'Figure 2': </strong>The subdirectory <em>'absorbed'</em> contains data for the calculation of the light absorption of unstructured, sc-structured, and fcc-structured aerogels. A more detailed description is presented in the <em>'readme</em>' file. The subdirectory <em>'flux_time_resolved'</em> contains data for the calculation of the time-resolved flux in a fcc-structured aerogel. A more detailed description is presented in the readme file. <strong>File 'Figure 3': </strong>Measured and calculated data of the pressure drop of unstructured, sc-structured, and fcc-structured aerogels. Images of the velocity profile. Images of simulated velocity profiles of an sc-structured aerogel without and with a surrounding wall. The simulations were performed in COMSOL. <strong>File 'Figure 4': </strong>Data of the hydrogen evolution experiments. <strong>File 'Figure SI1 and Table SI1': </strong>Data of nitrogen physisorption experiments. <em>'Figure_SI1-sample-identification'</em> contains a list to assign the dataset to the respective subfigures in Figure SI1. <em>'Table_SI1-sample-identification' </em>contains a list to assign the dataset to the respective entry in Table SI1. <strong>File 'Figure SI2': </strong>Data of the hydrogen evolution experiments with a gas stream containing pure water and a water/methanol mixture, respectively. <strong>File 'Figure SI3': </strong>Data of the UV cleaning experiment. <strong>File 'Figure SI4': </strong>Chromatograms recorded during hydrogen evolution experiments to discuss the formation of side products. <strong>File 'Figure SI5':</strong> Data of two consecutive hydrogen evolution experiments. <strong>File 'Figure SI6': </strong>Data of the hydrogen evolution experiments for an fcc-structured and sc-structured TiO₂ aerogel of similar light absorption. Image of a simulated velocity profiles for an unstructured aerogel. The simulation were performed in COMSOL. <strong>File 'Figure SI7': </strong>Data of an hydrogen evolution experiments of an fcc-structured TiO₂ aerogel for flow rates in a range of 1.25 to 20 mL min^-1. <strong>File 'Figure SI8': </strong>TEM/STEM images including EDX mapping of an Au/TiO₂ aerogel fragment. <strong>File 'Figure SI9': </strong>Data of the hydrogen evolution, the irradiance of the LED, and the amount of water and methanol. <strong>File 'Figure SI10': </strong>Attenuated total reflection infrared spectra of TiO₂ nanoparticle powder and aerogel after UV cleaning. <strong>File 'Figure SI11': </strong>XRD pattern of TiO₂ nanoparticles and a reference of anatase TiO₂. <strong>File 'Figure SI12': </strong>Data of hydrogen evoltion for TiO₂ nanoparticle powders. <strong>File 'Figure SI13': </strong>Transmission and reflectance spectra of a TiO₂ aerogel. <strong>File 'Figure SI14': </strong>Calculated transmission and reflectance for an optical thickness and a scattering albedo in a range of 0 to 5 and 0 to 1, respectively. The data was calculated by solving the radiative transfer equation, as implemented in the DISORT algorithm. A more detailed description of the calculation and data processing is provided in the <em>'readme'</em> file. The code of the DISORT algorithm is provided in the <em>'DISORT'</em> subdirectory. <strong>File 'Figure SI16': </strong>Data of the derived absorption and scattering coefficient. <strong>File 'Figure SI17': </strong>Data of the light absorption and the scattering coefficient. The <em>'readme'</em> file contains a description of the data processing for the light absorption dataset.本数据集关联发表于《材料化学（Chemistry of Materials）》2023年第35卷第10期、页码3849-3858的论文《光输运与质量输运计算指导三维结构化二氧化钛（TiO₂）及金/二氧化钛（Au/TiO₂）气凝胶光催化剂制备以实现高效气相产氢》。每个文件对应相应图片的数据集。 **文件「Figure 1」：** 对应3D打印二氧化钛气凝胶的光学照片及扫描电子显微镜（SEM）图像。 **文件「Figure 2」：** 子目录`absorbed`包含用于计算非结构化、简立方（sc-structured）结构及面心立方（fcc-structured）结构气凝胶光吸收的数据集，详细说明见`readme`文件。子目录`flux_time_resolved`包含用于计算面心立方结构气凝胶内时间分辨光通量的数据集，详细说明见`readme`文件。 **文件「Figure 3」：** 包含非结构化、简立方结构及面心立方结构气凝胶的压降实测与计算数据，以及速度分布图像；另有有无外围壁面的简立方结构气凝胶的模拟速度分布图像，相关模拟采用COMSOL软件完成。 **文件「Figure 4」：** 析氢实验数据集。 **文件「Figure SI1 及 Table SI1」：** 氮气物理吸附实验数据集。`Figure_SI1-sample-identification`文件包含将数据集对应至补充图SI1各子图的标识列表；`Table_SI1-sample-identification`文件包含将数据集对应至补充表SI1各条目的标识列表。 **文件「Figure SI2」：** 分别以纯水及纯水/甲醇混合气体为气流的析氢实验数据集。 **文件「Figure SI3」：** 紫外清洗实验数据集。 **文件「Figure SI4」：** 析氢实验过程中记录的色谱图，用于讨论副产物生成情况。 **文件「Figure SI5」：** 两次连续析氢实验的数据集。 **文件「Figure SI6」：** 光吸收性能相近的面心立方结构与简立方结构二氧化钛气凝胶的析氢实验数据集；另有非结构化气凝胶的模拟速度分布图像，相关模拟采用COMSOL软件完成。 **文件「Figure SI7」：** 流量范围为1.25至20 mL·min⁻¹时，面心立方结构二氧化钛气凝胶的析氢实验数据集。 **文件「Figure SI8」：** 金/二氧化钛气凝胶碎片的透射电子显微镜/扫描透射电子显微镜（TEM/STEM）图像及能量色散X射线光谱（EDX）mapping数据。 **文件「Figure SI9」：** 析氢反应、LED辐照度以及水与甲醇含量的相关数据集。 **文件「Figure SI10」：** 紫外清洗后二氧化钛纳米颗粒粉体与气凝胶的衰减全反射红外光谱数据。 **文件「Figure SI11」：** 二氧化钛纳米颗粒的X射线衍射（XRD）图谱及锐钛矿型二氧化钛参比图谱。 **文件「Figure SI12」：** 二氧化钛纳米颗粒粉体的析氢实验数据集。 **文件「Figure SI13」：** 二氧化钛气凝胶的透射与反射光谱数据集。 **文件「Figure SI14」：** 分别在光学厚度范围0~5、散射反照率范围0~1条件下计算得到的透射与反射光谱数据。该数据通过求解辐射传输方程得到，所用实现方法为DISORT算法。相关计算与数据处理的详细说明见`readme`文件。DISORT算法的代码存储于`DISORT`子目录中。 **文件「Figure SI16」：** 推导得到的吸收系数与散射系数数据集。 **文件「Figure SI17」：** 光吸收与散射系数数据集。`readme`文件包含该光吸收数据集的数据处理说明。