亚纳米尺度催化剂的精准设计合成数据库

王训课题组致力于在亚纳米尺度上对于材料生长、组装以及性能的精准调控，并对亚纳米尺度材料的构效关系开展深入研究，实现了一系列外场耦合催化导向亚纳米催化剂的精准设计合成。该数据库包含催化剂的结构表征、催化剂的性能评价、以及基于密度泛函理论的过渡态计算。以上数据基于1.实验采集：制备了具有外场耦合催化导向的亚纳米尺度无机纳米晶、团簇组装体及其复合结构，结合多种表征技术对其进行结构表征，并在电化学工作站、气相色谱等仪器上获得其催化性能评价数据；2.理论计算：基于密度泛函理论，通过VASP等计算软件获得催化剂结构、反应物吸附形式、过渡态等数据。

Prof. Wang Xun's research group focuses on precise regulation of material growth, assembly and properties at the sub-nanometer scale, and conducts in-depth investigations into the structure-activity relationship of sub-nanometer-scale materials. The group has achieved precise design and synthesis of a series of external-field-coupled catalysis-guided sub-nanometer catalysts.

This database includes structural characterization data of catalysts, catalytic performance evaluation data, and transition state calculations based on density functional theory (DFT).

The above data is derived from two parts:
1. Experimental collection: Sub-nanometer-scale inorganic nanocrystals, cluster assemblies and their composite structures guided by external-field-coupled catalysis were prepared. Multiple characterization techniques were used for structural characterization, and catalytic performance evaluation data were obtained using instruments such as electrochemical workstations and gas chromatographs;
2. Theoretical calculations: Based on density functional theory, data such as catalyst structures, reactant adsorption configurations, and transition states were obtained via computational software such as VASP.

搜集汇总

背景与挑战

背景概述

该数据库由清华大学王训课题组开发，专注于亚纳米尺度催化剂的精准设计和合成，包含实验和理论计算数据，涉及结构表征和性能评价，数据格式多样，适用于催化化学和纳米材料研究。