The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111)

<p>Data related to the molecular dynamics simulations reported in the manuscript "The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111)"</p><p>- Inputs of the MD&nbsp;simulations of surface morphology and dynamics (LAMMPS)</p><p>- Inputs of the OPES simulations for N2 adsorption and dissociation&nbsp;(LAMMPS+PLUMED)</p><p>- MD outputs: trajectory&nbsp;files</p><p>- Code for analysis and post-processed data</p><p>- Jupyter notebook to reproduce the pictures reported in the manuscript</p>