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Referenced by:
Manuscript title: Stability of oxidized states of freestanding and ceria-supported PtOx particles
Journal: J. Chem. Phys.
DOI: 10.1063/5.0099927
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bruix, Albert | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-10-12T13:29:22Z | - |
| dc.date.available | 2022-10-12T13:29:22Z | - |
| dc.date.created | 2022-10-12T15:29:19.19+02:00 | - |
| dc.date.issued | 2022-10-12T15:29:19.19+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/248560 | - |
| dc.description | pt3o0_supported_HSE06 | - |
| dc.publisher | Universitat de Barcelona | - |
| dc.publisher | Institució Catalana de Recerca i Estudis Avançats (ICREA) | - |
| dc.relation | Original title: Stability of oxidized states of freestanding and ceria-supported PtOx particles DOI: 10.1063/5.0099927 Journal: J. Chem. Phys. | - |
| dc.relation.uri | http://dx.doi.org/10.1063/5.0099927 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | ab initio thermodynamics | - |
| dc.subject | Pt | - |
| dc.subject | CeO2 | - |
| dc.subject | Oxidation | - |
| dc.subject | GOFEE | - |
| dc.subject | PtOx | - |
| dc.subject | DFT | - |
| dc.subject | Global optimization | - |
| dc.subject | ceria | - |
| dc.title | pt3o0_supported_HSE06 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-10-12T13:29:22Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.1 | en |
| cml.program.other | 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -1141.10025124 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Ce32O64Pt3 | 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: | PtOx_ceria_PtOx_FS - DOI: 10.19061/iochem-bd-6-145 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/248560
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