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Referenced by:
Manuscript title: Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Dattila, Federico | - |
dc.date.accessioned | 2020-05-05T05:01:36Z | - |
dc.date.available | 2020-09-16T13:23:20Z | - |
dc.date.created | 2020-05-05T07:01:35.113+02:00 | - |
dc.date.issued | 2020-05-05T07:01:35.113+02:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/24387 | - |
dc.description | Oxygen stability: DFT energy for CuₘOₙ surface with solvation; site-16. | - |
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 | Odes-CuₘOₙ-site-16-sol-on | - |
dc.type | dataset | - |
dc.date.updated | 2020-05-05T05:01:36Z | - |
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 | -1904.52796765 | en |
cml.energy.units | eV | en |
cml.formula.generic | Cu444O54 | 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/100/24387