Dataset
Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021
Species content of dataset
| Name | Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021 |
|---|---|
| Extended ID | Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021__Kristoffersen-Chan__DS_3a3auhtmkv45_0 |
| Description | This dataset contains data from eight AIMD simulations run in VASP to study electrochemical *CO-*CO coupling -- coupling of two *CO molecules -- at the liquid water-Cu(100) interface. |
| Authors |
Henrik H. Kristoffersen Karen Chan |
| DOI |
10.60732/62aed547
https://commons.datacite.org/doi.org/10.60732/62aed547 https://doi.datacite.org/dois/10.60732%2F62aed547 https://doi.org/10.60732/62aed547 Cite as: Kristoffersen, H. H., and Chan, K. "Co-Co coupling at liquid water-Cu(100) interfaces JC2021." ColabFit, 2021. https://doi.org/10.60732/62aed547. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (1.48%)
Cs (0.66%) Cu (29.91%) H (44.22%) Li (0.1%) O (23.64%) |
| Number of Configurations | 1,671,061 |
| Number of Atoms | 226,245,754 |
| Publication Link | https://doi.org/10.1016/j.jcat.2021.02.023 |
| Data Source Link | https://doi.org/10.24435/materialscloud:p9-q7 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_3a3auhtmkv45_0 |
| Downloads | 4 |
| Files | colabfitspec.json |
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