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Manuscript title: Defects as catalytic sites for the oxygen evolution reaction in Earth-abundant MOF-74 revealed by DFT
Journal: Catal. Sci. Technol.
DOI: 10.1039/d0cy02163f
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Morales-Vidal, Jordi | - |
| dc.date.accessioned | 2020-11-06T13:07:13Z | - |
| dc.date.available | 2020-12-17T09:37:58Z | - |
| dc.date.created | 2020-11-06T14:07:12.067+01:00 | - |
| dc.date.issued | 2020-11-06T14:07:12.067+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/27497 | - |
| dc.description | Oxo intermediate of cluster model of Fe-MOF-74 computed with B3LYP-15 density functional | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Defects as catalytic sites for the oxygen evolution reaction in Earth-abundant MOF-74 revealed by DFT DOI: 10.1039/d0cy02163f Journal: Catal. Sci. Technol. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-188 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/d0cy02163f | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Cluster-Fe-MOF-74 B3LYP-15-O-freq | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-11-06T13:07:13Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | SDD 6-31G** 6-31+G* GEN | en |
| cml.multiplicity | 13 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -3079.46593085 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C41H30Fe3O15 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Defects as catalytic sites for the oxygen evolution reaction in Earth-abundant MOF-74 revealed by DFT - DOI: 10.19061/iochem-bd-1-188 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/27497
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