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Manuscript title: Zr-Based MOF-545 Metal–Organic Framework Loaded with Highly Dispersed Small Size Ni Nanoparticles for CO2 Methanation
Journal: ACS Appl. Mater. Interfaces
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Penas, Francesc | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-11-06T13:37:59Z | - |
| dc.date.available | 2024-05-27T11:33:10Z | - |
| dc.date.created | 2023-11-06T14:37:53.253+01:00 | - |
| dc.date.issued | 2023-11-06T14:37:53.253+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/313103 | - |
| dc.description | The inorganic cluster of MOF-545 substituting the organic linkers by formate without water and 2 terminal hydroxide ligands. Thermochemistry corrections done with GoodVibes. | - |
| dc.publisher | Laboratoire de Chimie des Processus Biologiques (LCPB), UMR CNRS 8229, Collège de France, PSL Research University, CNRS Sorbonne Université, 75231, Paris, France | - |
| dc.relation | Original title: Zr-Based MOF-545 Metal–Organic Framework Loaded with Highly Dispersed Small Size Ni Nanoparticles for CO2 Methanation DOI: 10.1021/acsami.3c18154 Journal: ACS Appl. Mater. Interfaces | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-302 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acsami.3c18154 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | CO2 hydrogenation | - |
| dc.subject | Carbon dioxide fixation | - |
| dc.subject | Density functional calculations | - |
| dc.subject | CO2 methanation | - |
| dc.subject | CO2 reduction | - |
| dc.subject | Metal-organic frameworks | - |
| dc.subject | MOF-545 | - |
| dc.title | Zr6cluster_2oh | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-11-06T13:37:59Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AS64L-G16RevC.02 | en |
| cml.method | RB3LYP | en |
| cml.basisset | LANL2DZ 6-31G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2549.44475007 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C8H12O26Zr6 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Zr6-cluster - DOI: 10.19061/iochem-bd-6-302 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/313103
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