DOI: 10.5281/zenodo.7018487
title: 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"

description: This dataset is related to "Light and Mass Transport Computations Guide the Fabrication of 3D-Structured TiO<sub>2</sub> and Au/TiO<sub>2</sub> 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 TiO<sub>2</sub> 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 TiO<sub>2</sub> 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 TiO<sub>2</sub> aerogel for flow rates in a range of 1.25 to 20 mL min<sup>-1</sup>. <strong>File 'Figure SI8': </strong>TEM/STEM images including EDX mapping of an Au/TiO<sub>2</sub> 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 TiO<sub>2</sub> nanoparticle powder and aerogel after UV cleaning. <strong>File 'Figure SI11': </strong>XRD pattern of TiO<sub>2</sub> nanoparticles and a reference of anatase TiO<sub>2</sub>. <strong>File 'Figure SI12': </strong>Data of hydrogen evoltion for TiO<sub>2</sub> nanoparticle powders. <strong>File 'Figure SI13': </strong>Transmission and reflectance spectra of a TiO<sub>2</sub> 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.
description: This work was partially supported by the Cluster of Excellence "CUI: Advanced Imaging of Matter" of the Deutsche Forschungsgemeinschaft (DFG)–EXC 2056–project ID 390715994, by GRK 2536 NANOHYBRID of the Deutsche Forschungsgemeinschaft, and by the Bundesministerium für Bildung und Forschung (BMBF) via project LUCENT (Grant No. 05K19GU7). The authors thank Marvin Skiba for performing ICP-MS measurements, Sandra König for nitrogen physisorption measurements, Sarah-Alexandra Hussak for support in scanning electron microscopy imaging, Malte-Maximilian Schmidt for support in infrared spectroscopy measurements, Andrea Köppen and Stefan Werner for STEM/TEM imaging, Birgit Alpers for performing the CHN elemental analysis measurement, Dr. Francesco Caddeo for support during the manuscript revision process, and the PHYSnet Computing Center for computing capacity. M.R. thanks Sönke Wengler-Rust for UV–vis training, Prof. Dr. Horst Weller for providing lab access, Qianqian Fang for technical support during the MMCLAB implementation, and Fabian Matter for sharing his expertise on the TiO2 synthesis. M.J. thanks Martin Stieben and Bodo Krause-Kyora for technical support regarding calculations on the computing cluster.