Dataset

Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021

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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

ColabFit ID :

DS_3a3auhtmkv45_0

Files :

colabfitspec.json

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, 2023. https://doi.org/10.60732/62aed547.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

1,671,061

Num. Atoms :

226,245,754

Downloads :

241

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

Configuration Sets by Name :

Configuration Sets by ID :

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