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Manuscript title: Activating C–C Coupling on Copper during CO2RR: Charge-Controlled Design of Alloy Catalyst
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Wang, Wei | |
| dc.date.accessioned | 2025-07-01T12:13:20Z | - |
| dc.date.available | 2025-10-07T09:47:58Z | - |
| dc.date.created | 2025-07-01T14:12:50.860743+02:00 | |
| dc.date.issued | 2025-07-01T14:12:50.860743+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/464968 | - |
| dc.description.abstract | CuAg100 | |
| dc.publisher | Politecnico di Torino | |
| dc.relation | Original title: Activating C–C Coupling on Copper during CO2RR: Charge-Controlled Design of Alloy Catalyst DOI: 10.1021/acselectrochem.5c00297 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-546 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acselectrochem.5c00297 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Transition_state CuAg100 | |
| dc.type | dataset | |
| cml.program.name | QuantumEspresso | |
| cml.program.version | 7.2 | |
| cml.method | PBE | |
| cml.basisset | Ultrasoft | |
| cml.shelltype | Closed | |
| cml.charge | -1.3397360756497023 | |
| cml.energy.value | -112444.513389 | |
| cml.energy.units | eV | |
| cml.formula.generic | C2H20Cu63O12Ag | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | CO_dimerization_on_CuM - DOI: 10.19061/iochem-bd-6-546 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/464968
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