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.