Ammonia Cracking on Single-Atom Catalysts: A Mechanistic and Microkinetic Study

The dataset is related to the manuscript with the same title in which transition metal single-atom catalysts, i.e. metal atom anchored on graphene vacancy or nitrogen-doped graphene, are examined to catalysed the NH3 cracking, producing N2 and H2. The data set complements the information in the Supplementary Material associated to the paper and contains a series of spreadsheets with the raw microkinetic data for IrN3, RuN3 and RhN3 single-atom catalysts as described in the manuscript. The spreadsheets are organised per material and per reaction, as in the manuscript, and enclose the variation of reaction and activation energies and pre-exponential factor of Arrhenius and reaction constants as a function of the temperature (from 200 to 1000K). In the case of an adsorption process, the sticking coefficients are also provided. The labels defining each column in the spreadsheets are described in the README file in the dataset root.

本数据集与同标题学术手稿相关，该手稿针对锚定在石墨烯空位或氮掺杂石墨烯上的过渡金属单原子催化剂（transition metal single-atom catalysts）展开研究，考察其催化NH₃（氨）裂解生成N₂（氮气）与H₂（氢气）的性能。本数据集补充了该论文配套补充材料中的相关信息，包含一系列电子表格，收录了手稿中提及的IrN₃、RuN₃及RhN₃单原子催化剂的原始微动力学数据。这些电子表格按照手稿中的分类逻辑，依据材料种类与反应类型进行组织，涵盖了反应能、活化能以及阿伦尼乌斯（Arrhenius）指前因子与反应常数随温度（200K至1000K）的变化规律。若涉及吸附过程，还将提供粘附系数。数据集根目录下的README文件中，对电子表格内各列的标签含义进行了详细说明。