The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111)
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https://zenodo.org/record/10000225
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资源简介：
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 MD simulations of surface morphology and dynamics (LAMMPS)
- Inputs of the OPES simulations for N2 adsorption and dissociation (LAMMPS+PLUMED)
- MD outputs: trajectory files
- Code for analysis and post-processed data
- Jupyter notebook to reproduce the pictures reported in the manuscript
创建时间：
2023-11-15
