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

Abstract

<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 simulations of surface morphology and dynamics (LAMMPS)</p><p>- Inputs of the OPES simulations for N2 adsorption and dissociation (LAMMPS+PLUMED)</p><p>- MD outputs: trajectory files</p><p>- Code for analysis and post-processed data</p><p>- Jupyter notebook to reproduce the pictures reported in the manuscript</p&gt