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Manuscript title: Key intermediates and Cu active sites for CO2 electroreduction to ethylene and ethanol
Journal: Nat. Energy
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dattila, Federico | - |
| dc.date.accessioned | 2022-07-10T21:32:22Z | - |
| dc.date.available | 2024-08-29T16:02:28Z | - |
| dc.date.created | 2022-07-10T23:32:20.88+02:00 | - |
| dc.date.issued | 2022-07-10T23:32:20.88+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/40554 | - |
| dc.description | DFT energy for adsorbed COCO2 on a Cu(100) p(3x3) supercell with solvation correction on. | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Key intermediates and Cu active sites for CO2 electroreduction to ethylene and ethanol DOI: 10.1038/s41560-024-01633-4 Journal: Nat. Energy | * |
| dc.relation.uri | http://dx.doi.org/10.1038/s41560-024-01633-4 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Heterogeneous catalysis | - |
| dc.subject | C₂ products | - |
| dc.subject | Copper | - |
| dc.subject | Vibrational spectroscopy | - |
| dc.subject | Electrochemical CO₂ reduction | - |
| dc.subject | Raman spectroscopy | - |
| dc.subject | C-C coupling | - |
| dc.subject | Surface strain | - |
| dc.title | /solvation sol-on-Cu(100)-p(3x3)-COCO2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-07-10T21:32:22Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -351.81716995 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C2Cu90O3 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Raman-C2 - DOI: 10.19061/iochem-bd-1-251 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/40554
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