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Manuscript title: Revealing the CO Coverage-Driven C−C Coupling Mechanism for Electrochemical CO₂ Reduction on Cu₂O Nanocubes via Operando Raman Spectroscopy
Journal: ACS Catal.
Metadata:
| Title: | /hubbard-correction Cu(100)-2x2-6l-CO-B-U-1_50-C |
| Authors: | Dattila, Federico |
| Keywords: | Electric field Heterogeneous catalysis C₂₊ products Copper Nudged Elastic Band Electrochemical CO₂ reduction Raman spectroscopy C-C coupling Vibrational spectroscopy Hubbard |
| Issue Date: | 12-Mar-2021 |
| Publisher: | Institute of Chemical Research of Catalonia |
| Description: | DFT energy for 0.25 ML CO coverage: 6l (layers) slab thickness ; CO(B) site ; Hubbard correction, U = 1.50 eV (J = 1 eV), applied to the 2p orbital of the C atom of the CO molecule. |
| URI: | https://iochem-bd.iciq.es/browse/handle/100/29005 |
| Appears in Collections: | CO-coverage - DOI: 10.19061/iochem-bd-1-192 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/29005
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