ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
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 | 2023-04-12T23:21:57Z | - |
| dc.date.available | 2023-08-23T13:56:25Z | - |
| dc.date.created | 2023-04-13T01:21:56.074+02:00 | - |
| dc.date.issued | 2023-04-13T01:21:56.074+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/59948 | - |
| dc.description | DFT Energy reference: a PdMLPt(111)(3x3) supercell at 1.00 ML H surface coverage. | - |
| 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 | /hydride-formation-HC PdMLPt(111)-(3x3)-H-100-ML-Clean | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-04-12T23:21:57Z | - |
| 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 | -126.83859969 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | H3Pd4Pt16 | 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/100/59948
Item files in Browse 
HTML5 resume (see conditions inside)