The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111)
DOI10.5281/zenodo.10000226Zenodo10000226MaRDI QIDQ6716232FDOQ6716232
Dataset published at Zenodo repository.
Cristina Pizzolitto, Robert Schlögl, Stephan Reitmeier, Pierdomenico Biasi, Daniela Polino, Rene Eckert, Luigi Bonati, Michele Parrinello
Publication date: 18 October 2023
Copyright license: Creative Commons Attribution 4.0 International
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)"- Inputs of the MDsimulations of surface morphology and dynamics (LAMMPS)- Inputs of the OPES simulations for N2 adsorption and dissociation(LAMMPS+PLUMED)- MD outputs: trajectoryfiles- Code for analysis and post-processed data- Jupyter notebook to reproduce the pictures reported in the manuscript
This page was built for dataset: The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111)
