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Manuscript title: Coupling Metal and Support Redox Terms in Single-Atom Catalysts
Journal: J. Phys. Chem. C
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Geiger, Julian | - |
| dc.date.accessioned | 2022-08-04T13:51:42Z | - |
| dc.date.available | 2022-08-04T13:51:42Z | - |
| dc.date.created | 2022-08-04T15:51:41.255+02:00 | - |
| dc.date.issued | 2022-08-04T15:51:41.255+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/42388 | - |
| dc.description | Sampling calc | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Coupling Metal and Support Redox Terms in Single-Atom Catalysts DOI: 10.1021/acs.jpcc.2c03710 Journal: J. Phys. Chem. C | * |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.jpcc.2c03710 | * |
| 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 | DFT+U | - |
| dc.subject | SAC | - |
| dc.subject | Reducible oxide | - |
| dc.subject | Polarons | - |
| dc.subject | Configurational sampling | - |
| dc.subject | Ceria | - |
| dc.title | /Sampling Au-2O-bulkvac-1ce3-pos_34-gamma | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-08-04T13:51:42Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -847.10629684 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Ce36AuO71 | 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: | ceria_coupling - DOI: 10.19061/iochem-bd-1-246 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/42388
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