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

DOI10.5281/zenodo.10000226ZenodoMaRDI QIDQ6716232FDO

Authors 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

Description

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

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