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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 | 2020-11-06T13:05:42Z | - |
| dc.date.available | 2020-12-17T09:38:02Z | - |
| dc.date.created | 2020-11-06T14:05:40.894+01:00 | - |
| dc.date.issued | 2020-11-06T14:05:40.894+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/27467 | - |
| dc.description | H₂O molecule in gas phase computed with B3LYP 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-H₂O | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-11-06T13:05:42Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-31G** 6-31+G* GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -76.4331284690 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H2O | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | 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/100/27467
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