光催化材料在多种催化反应中的反应机制数据集

该数据集主要面向光催化反应机理、催化动力学及载流子动态行为等前沿基础研究需求建设，其于2022-2025年间在华东理工大学化学与分子工程学院实验室及上海同步辐射光源的实验条件下，利用Zahner Zennium电化学工作站、Ultrafast Systems Helios飞秒瞬态吸收光谱（fs-TA）、Bruker Tensor 27原位漫反射红外傅里叶变换光谱（in-situ DRIFTS）、配备原位池的Thermo ESCALAB 250Xi X射线光电子能谱仪（in-situ XPS）、上海同步辐射光源BL14W1/BL11B线站以及高性能计算集群等设备产生，主要记录了系列光催化材料在光催化分解水制氢、CO2还原及污染物降解等反应中的动力学数据（如产氢/产氧速率、CO2转化率、降解效率）、反应过程中的关键中间体演变信息（原位DRIFTS、原位XPS谱图）、光生电荷分离与复合的超快动力学过程（fs-TA光谱）以及基于密度泛函理论（DFT）计算的电子结构、反应路径与能垒等机制研究数据，以.xlsx, .csv, .txt, .png, .pdf等格式存储，为在原子/电子尺度上深入揭示光催化反应机理提供了多维度、相互验证的实验与理论证据链。

This dataset was constructed to address the demands of cutting-edge basic research including photocatalytic reaction mechanisms, catalytic kinetics, and charge carrier dynamics. Generated between 2022 and 2025 under experimental conditions at the laboratories of the School of Chemistry and Molecular Engineering, East China University of Science and Technology, and the Shanghai Synchrotron Radiation Facility (SSRF), it was collected using instruments such as the Zahner Zennium electrochemical workstation, Ultrafast Systems Helios femtosecond transient absorption spectroscopy (fs-TA), Bruker Tensor 27 in-situ diffuse reflectance infrared Fourier transform spectroscopy (in-situ DRIFTS), Thermo ESCALAB 250Xi X-ray photoelectron spectrometer with an in-situ cell (in-situ XPS), the BL14W1/BL11B beamlines at SSRF, and high-performance computing clusters. The dataset primarily records kinetic data (e.g., hydrogen/oxygen evolution rates, CO2 conversion efficiency, and degradation efficiency) of a series of photocatalytic materials in reactions including photocatalytic water splitting for hydrogen production, CO2 reduction, and pollutant degradation; information on the evolution of key intermediates during reactions (in-situ DRIFTS and in-situ XPS spectra); ultrafast dynamic processes of photogenerated charge separation and recombination (fs-TA spectra); and mechanistic research data such as electronic structures, reaction pathways, and energy barriers calculated via density functional theory (DFT). Stored in formats including .xlsx, .csv, .txt, .png, and .pdf, this dataset provides multi-dimensional, mutually validated experimental and theoretical evidence chains for in-depth elucidation of photocatalytic reaction mechanisms at the atomic/electronic scale.

搜集汇总

背景与挑战

背景概述

该数据集聚焦于光催化材料在多种催化反应（如分解水制氢、CO2还原和污染物降解）中的反应机制研究，包含2022-2025年间通过实验和理论计算获得的动力学数据、中间体演变信息和电子结构分析。它以多维度数据格式存储，旨在为原子/电子尺度上揭示光催化反应机理提供实验与理论证据链。