单原子催化剂的设计制备与性能研究数据库

彭卿、陈晨课题组致力于纳米材料的理性设计、组装以及性能的精准调控，并对构效关系开展深入研究，实现了一系列外场耦合催化导向纳米复合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：制备符合外场耦合条件的单原子位点、团簇及纳米催化材料，结合多种表征技术对其进行结构表征，并在电化学工作站等仪器上获得性能评价数据；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。

The research group led by Professors Peng Qing and Chen Chen is dedicated to the rational design, assembly, and precise performance modulation of nanomaterials, as well as in-depth studies on the structure-activity relationship, and has achieved the precise design and synthesis of a series of external-field coupled catalysis-oriented nanocomposite catalysts.

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

All data contained herein are derived from two aspects:
1. Experimental acquisition: Single-atom sites, clusters and nanocatalytic materials meeting the external-field coupled conditions are synthesized, followed by structural characterization via multiple characterization techniques, and performance evaluation data are collected using instruments such as electrochemical workstations;
2. Theoretical calculations: Data including catalyst structures, reactant adsorption configurations, transition states and other relevant information are obtained through computational software such as VASP based on density functional theory.

搜集汇总

背景与挑战

背景概述

该数据库专注于单原子催化剂的设计制备与性能研究，由清华大学陈晨课题组创建，包含实验采集的结构表征、催化性能数据以及基于密度泛函理论的计算结果，用于外场耦合催化研究。数据来源于国家重点研发计划项目，涵盖115.38MB的17个文件，支持纳米材料和催化化学领域的深入分析。