How Nanoporous Silicon-Polypyrrole Hybrids Flex Their Muscles in Aqueous Electrolytes: In Operando High-Resolution X-Ray Diffraction and Electron Tomography-Based Micromechanical Computer Simulations

Dataset that contains different data on an in situ, combined electrochemical and x-ray diffraction investigation of the electrochemical actuation of a polypyrrole-filled porous silicon hybrid material. The pores of nanoporous silicon are filled by the electroactive polymer polypyrrole. An applied potential to the hybrid material immersed in an electrolyte solution leads to an incorporation of ions into the polymer and an expansion of the whole hybrid material. This electrochemical actuation is investigated by x-ray diffraction experiments, in which the lattice constant of the highly mono-crystalline porous silicon host material is studied with respect to the actuation. The dataset contains the electrochemical and the x-ray datasets. Moreover, a transmission electron microscopy tomography is performed on the polypyrrole-porous silicon hybrid material to obtain a three-dimensional model. This tomography reconstruction is included in the dataset. It can be transformed into an FEM model so that the actuation-induced strains and stresses in the complex porous silicon host structure can be studied and compared to the experimentally gained insights.

本数据集收录了针对填充聚吡咯（polypyrrole）的多孔硅（porous silicon）杂化材料的电化学驱动行为开展的原位（in situ）电化学与X射线衍射（X-ray diffraction）联合表征实验的全部相关数据。该杂化材料的纳米多孔硅（nanoporous silicon）孔道由电活性聚合物聚吡咯填充，将其浸没于电解质溶液并施加外电压时，离子会嵌入聚合物基质并引发整个杂化材料发生体积膨胀。本研究通过X射线衍射实验对该电化学驱动行为进行表征，重点考察高度单晶多孔硅基体的晶格常数随驱动过程的变化规律，本数据集包含电化学实验数据集与X射线衍射实验数据集两类核心内容。此外，本研究还针对聚吡咯-多孔硅杂化材料开展了透射电子显微断层成像（transmission electron microscopy tomography）实验以获取其三维结构模型，该断层重建结果同样收录于本数据集之中，其可被转换为有限元模型（FEM, Finite Element Method），用于分析复杂多孔硅基体结构中由驱动过程引发的应变与应力，并将模拟结果与实验观测得到的结论进行对比验证。