Published October 18, 2023
| Version v1
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The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111)
Authors/Creators
- 1. Italian Institute of Technology
- 2. Scuola universitaria professionale della Svizzera italiana Dipartimento tecnologie innovative
-
3.
Casale (Switzerland)
- 4. Clariant Produkte Deutschland GmbH
-
5.
Fritz Haber Institute of the Max Planck Society
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 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
Files
Files
(32.5 GB)
| Name | Size | Download all |
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md5:8998108a01c74a69a91b16810eac5088
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7.3 GB | Download |
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md5:796f5d153e009c701d6c7516f7ed15b3
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21.4 MB | Download |
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md5:3a9e2f70b98b24006e615299c05cff23
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4.2 GB | Download |
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md5:88305c7a5d92bd38c949c3adb580cfb4
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4.2 GB | Download |
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md5:02b899ec305bd8bcc21d385aed14357d
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4.2 GB | Download |
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md5:e90d4beed98c5286d20999b4fdba7669
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4.2 GB | Download |
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md5:3afb1d57cf5bf947dadc2fcde460bf4d
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4.2 GB | Download |
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md5:aef9dcede0f49047b550268f9bed9779
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4.2 GB | Download |
Additional details
Related works
- Is supplement to
- Preprint: 10.26434/chemrxiv-2023-mlmwv-v2 D O I: 10.26434/chemrxiv-2023-mlmwv-v2 [opens in a new tab] (DOI)