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Manuscript title: Influence of Cations on HCOOH and CO Formation during CO2 Reduction on a PdMLPt(111) Electrode
Journal: JACS
DOI: 10.1021/jacs.3c03786
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dattila, Federico | - |
| dc.date.accessioned | 2023-04-12T23:21:27Z | - |
| dc.date.available | 2023-08-23T13:56:30Z | - |
| dc.date.created | 2023-04-13T01:21:26.053+02:00 | - |
| dc.date.issued | 2023-04-13T01:21:26.053+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/59938 | - |
| dc.description | DFT Energy: CO2 adsorption on a PdMLPt(111)(3x3) supercell with far-K-OH and five solvation molecules. | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Influence of Cations on HCOOH and CO Formation during CO2 Reduction on a PdMLPt(111) Electrode DOI: 10.1021/jacs.3c03786 Journal: JACS | * |
| dc.relation.uri | http://dx.doi.org/10.1021/jacs.3c03786 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | PdMLPt | - |
| dc.subject | Formate | - |
| dc.subject | Cation | - |
| dc.subject | Carbon monoxide | - |
| dc.subject | Pd | - |
| dc.subject | Work function | - |
| dc.subject | Electrochemical CO₂ reduction | - |
| dc.subject | Formic acid | - |
| dc.subject | Alkali cation | - |
| dc.subject | Nucleophilic attack | - |
| dc.subject | Pt | - |
| dc.title | /CO2-activation-5H2O PdMLPt(111)-(3x3)-far-K-OH-5H2O-CO2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-04-12T23:21:27Z | - |
| 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 | -355.08237156 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | CH9O7Pd9Pt36K | 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: | Cation-effect-HCOOH - DOI: 10.19061/iochem-bd-1-273 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/59938
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