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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dattila, Federico | |
| dc.date.accessioned | 2026-02-02T11:14:02Z | - |
| dc.date.available | 2026-09-25T14:17:17Z | - |
| dc.date.created | 2026-02-02T12:13:40.272495+01:00 | |
| dc.date.issued | 2026-02-02T12:13:40.272495+01:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/113785 | - |
| dc.description.abstract | DFT Energy: CO adsorption on CuML-Ag(111)(3x3). | |
| dc.description.sponsorship | Institute of Chemical Research of Catalonia | |
| dc.description.sponsorship | Politecnico di Torino | |
| dc.description.sponsorship | Freie Universität Berlin | |
| dc.description.sponsorship | Helmholtz-Zentrum Berlin für Materialien und Energie GmbH | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-417 | - |
| dc.relation.isreferencedby | SuPERCO2-101104004 | |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | d-band | |
| dc.subject | Surface strain | |
| dc.subject | Electrochemical CO₂ reduction | |
| dc.subject | Copper | |
| dc.subject | Silver | |
| dc.subject | Heterogeneous catalysis | |
| dc.subject | Methane | |
| dc.title | /redCO2 CuML-Ag(111)(3x3)-CO | |
| dc.type | dataset | |
| cml.program.name | vasp | |
| cml.program.version | 5.4.4 | |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Dec 16 2021 11:12:10) complex | |
| cml.method | DFT | |
| cml.shelltype | Closed shell | |
| cml.energy.value | -139.52082783 | |
| cml.energy.units | eV | |
| cml.formula.generic | CCu9OAg36 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | CH4-Ag - DOI: 10.19061/iochem-bd-1-417 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/113785
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