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Manuscript title: Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dattila, Federico | - |
| dc.date.accessioned | 2020-05-05T05:28:16Z | - |
| dc.date.available | 2020-09-16T13:23:38Z | - |
| dc.date.created | 2020-05-05T07:28:15.214+02:00 | - |
| dc.date.issued | 2020-05-05T07:28:15.214+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/24697 | - |
| dc.description | Benchmark tests for Cu₂O formation; PBE + U (Ueff = 1.0 eV); 11 valence electrons. | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction DOI: 10.1021/acsenergylett.0c01777 | * |
| dc.relation.uri | http://dx.doi.org/10.1021/acsenergylett.0c01777 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | U-Cu₂O-PBE+U-1-0-11-e⁻ | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-05-05T05:28:16Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -27.25014129 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Cu4O2 | 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: | redCO2_OD-Cu - DOI: 10.19061/iochem-bd-1-165 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/24697
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