The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111) (Q6716232)
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Dataset published at Zenodo repository.
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| English | The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111) |
Dataset published at Zenodo repository. |
Statements
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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18 October 2023
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