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Manuscript title: The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.1c10171
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dattila, Federico | - |
| dc.date.accessioned | 2021-09-29T07:12:45Z | - |
| dc.date.available | 2021-12-24T10:17:14Z | - |
| dc.date.created | 2021-09-29T09:12:37.364+02:00 | - |
| dc.date.issued | 2021-09-29T09:12:37.364+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/32160 | - |
| dc.description | Ab initio molecular dynamics simulation (iteration 2) for the Au(111) 3sqrt3x3sqrt3 system with 2 Cs cations and 1 adsorbed CO2. | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes DOI: 10.1021/jacs.1c10171 Journal: J. Am. Chem. Soc. | * |
| dc.relation.uri | http://dx.doi.org/10.1021/jacs.1c10171 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Gold | - |
| dc.subject | Alkali cation | - |
| dc.subject | Nudged elastic band | - |
| dc.subject | Bivalent cation | - |
| dc.subject | Electrochemical H₂O reduction | - |
| dc.subject | Hubbard | - |
| dc.subject | Trivalent cation | - |
| dc.subject | Cation | - |
| dc.subject | Ab initio molecular dynamics | - |
| dc.subject | Explicit solvation | - |
| dc.subject | Hydrogen evolution | - |
| dc.subject | Water molecules | - |
| dc.subject | Electrochemical CO₂ reduction | - |
| dc.subject | Ab initio calculations | - |
| dc.subject | NEB | - |
| dc.title | /AIMD Au(111)-3sqrt3x3sqrt3-Cs-CO2-AIMD-it-2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-09-29T07:12:45Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -1424.77131970 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | CH142Cs2Au108O74 | en |
| cml.calculationtype | Ab-Initio Molecular Dynamics | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Multivalent-cation-effect-CO2-H2O-reduction - DOI: 10.19061/iochem-bd-1-213 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/32160
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