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Manuscript title: Solution-based Cu+ transient species mediate the reconstruction of copper electrocatalysts for CO2 reduction
Journal: Nature Catalysis
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dattila, Federico | - |
| dc.date.accessioned | 2022-07-17T20:04:44Z | - |
| dc.date.available | 2024-01-08T10:36:12Z | - |
| dc.date.created | 2022-07-17T22:04:42.559+02:00 | - |
| dc.date.issued | 2022-07-17T22:04:42.559+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/41048 | - |
| dc.description | DFT Energy: CuOH complex on Cu(100)-3x3 with 1 water ligands. | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Solution-based Cu+ transient species mediate the reconstruction of copper electrocatalysts for CO2 reduction DOI: 10.1038/s41929-023-01070-8 Journal: Nature Catalysis | * |
| dc.relation.uri | http://dx.doi.org/10.1038/s41929-023-01070-8 | * |
| 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 | Ligands | - |
| dc.subject | Electrochemistry | - |
| dc.subject | Electric field | - |
| dc.subject | Copper | - |
| dc.subject | Implicit solvation | - |
| dc.subject | Surface dissolution | - |
| dc.subject | Electrochemical CO₂ reduction | - |
| dc.subject | Explicit solvation | - |
| dc.subject | Bader analysis | - |
| dc.subject | Heterogeneous catalysis | - |
| dc.subject | Phenanthroline | - |
| dc.subject | Surface reconstruction | - |
| dc.title | /benchmark-solvation Cu(100)-3x3-CuOH-1-H2O | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-07-17T20:04:44Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -148.72080003 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | H3Cu36O2 | 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: | Cu-dissolution - DOI: 10.19061/iochem-bd-1-231 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/41048
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