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Referenced by:
Manuscript title: Metal–Support Interaction and Charge Distribution in Ceria-Supported Au Particles Exposed to CO
Journal: Chem. Mater.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bruix, Albert | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2022-06-01T23:09:13Z | - |
| dc.date.available | 2022-06-01T23:09:13Z | - |
| dc.date.created | 2022-06-02T01:09:10.109+02:00 | - |
| dc.date.issued | 2022-06-02T01:09:10.109+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216184 | - |
| dc.description | state 6 of Au31/CeO2 structure | - |
| dc.publisher | Departament de Ciència de Materials i Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona | - |
| dc.relation | Original title: Metal–Support Interaction and Charge Distribution in Ceria-Supported Au Particles Exposed to CO DOI: 10.1021/acs.chemmater.2c01659 Journal: Chem. Mater. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-138 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.chemmater.2c01659 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | CeO2 | - |
| dc.subject | Supported catalysts | - |
| dc.subject | Nanoparticles | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Au | - |
| dc.subject | Ab initio calculations | - |
| dc.subject | CO | - |
| dc.title | Au31_CeO2_state6 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-06-01T23:09:13Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -1261.81354913 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Ce48Au31O96 | 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: | CO_Au_CeO2 - DOI: 10.19061/iochem-bd-6-138 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216184
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