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.

该数据集与标题相同的稿件相关，其中探讨了过渡金属单原子催化剂，即锚定在石墨烯空位或氮掺杂石墨烯上的金属原子，以催化氨（NH3）裂解反应，生成氮气（N2）和氢气（H2）。该数据集补充了与论文相关的补充材料中的信息，并包含一系列电子表格，其中包含了描述于稿件中的铱（IrN3）、钌（RuN3）和铑（RhN3）单原子催化剂的原始微动力学数据。电子表格按照材料和反应分别组织，如同稿件中所述，并包含了反应和活化能以及阿伦尼乌斯（Arrhenius）预指数因子和反应常数随温度（200至1000K）的变化情况。在吸附过程中，还提供了附着力系数。电子表格中每列的标签在数据集根目录下的README文件中有详细描述。