Dataset

Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021


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Species content of dataset


Name :
Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021
Authors :
Henrik H. Kristoffersen, Karen Chan
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.
DOI :
https://doi.org/10.60732/62aed547 https://commons.datacite.org/doi.org/10.60732/62aed547
Cite As :
Kristoffersen, H. H., and Chan, K. "Co-Co coupling at liquid water-Cu(100) interfaces JC2021." ColabFit, 2023. https://doi.org/10.60732/62aed547.
ColabFit ID :
DS_3a3auhtmkv45_0
Extended ID :
Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021__Kristoffersen-Chan__DS_3a3auhtmkv45_0
Date Added :
2023-04-17
License :
CC-BY-SA-4.0
Downloads :
244
Num. Configurations :
1,671,061
Num. Atoms :
226,245,754
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%)
Methods :
DFT-RPBE+D3
Software :
VASP
Publication Link :
https://doi.org/10.1016/j.jcat.2021.02.023
Data Source Link :
https://doi.org/10.24435/materialscloud:p9-q7
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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