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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dattila, Federico | - |
| dc.date.accessioned | 2022-04-16T14:31:27Z | - |
| dc.date.available | 2022-12-05T08:15:20Z | - |
| dc.date.created | 2022-04-16T16:31:11.662+02:00 | - |
| dc.date.issued | 2022-04-16T16:31:11.662+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/39491 | - |
| dc.description | CO2 adsorption on Au(111) 3x3 in presence of a K+ solvated cation at electric field 0.0 V/Å and 1 extra electron in the simulation cell. | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.publisher | Politecnico di Torino | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-243 | - |
| 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 | CO₂ activation | - |
| dc.subject | Cation | - |
| dc.subject | Explicit solvation | - |
| dc.subject | Electrochemical CO₂ reduction | - |
| dc.subject | Charged supercell | - |
| dc.subject | Gold | - |
| dc.subject | Water molecules | - |
| dc.subject | Electric field | - |
| dc.title | Au-111-3x3-CO2-K+-el-00-1e | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-04-16T14:31:27Z | - |
| 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 | -183.06298659 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | CH6Au36O5K | 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: | Benchmark-cation-effect-CO2-reduction - DOI: 10.19061/iochem-bd-1-243 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/39491
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