Microkinetic Analysis of NH3 Decomposition Mechanism on Ru(0001), Ru(111) and Ir(111) Surfaces - data

The dataset includes the DFT optimised sturctures(.vasp) and energies(.xlsx) of intermediate species during the NH3 decomposition reactions. It also contains energy pathway of elementary reactions (.jpeg). The thermodynamic properties and microkinetic constants are calculated by the results of DFT calculations (.xlsx). 

Research results based upon these data are published at https://doi.org/10.1039/D1NA00015B