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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 | 2020-12-05T10:12:59Z | - |
| dc.date.available | 2020-12-17T09:37:32Z | - |
| dc.date.created | 2020-12-05T11:12:57.682+01:00 | - |
| dc.date.issued | 2020-12-05T11:12:57.682+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/27752 | - |
| dc.description | Antiferromagnetic model B computed with 1x1x3 k-point mesh for band gap calculation | - |
| 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.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 | /Pristine-Fe-MOF-74 B-AFM-DOS | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-12-05T10:12:59Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.5 | en |
| cml.program.other | 31Mar14 (build May 07 2014 16:01:45) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -1210.42341291 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C72H18Fe18O54 | en |
| cml.calculationtype | Single point | 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/100/27752
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