ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Revisits the Selectivity toward C2+ Products for CO2 Electroreduction over Subnano-Copper Clusters Based on Structural Descriptors
Journal: ACS Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Xuning, Wang | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-02-11T05:37:21Z | - |
| dc.date.available | 2025-02-11T05:37:21Z | - |
| dc.date.created | 2025-02-11T06:37:18.843566+01:00 | - |
| dc.date.issued | 2025-02-11T06:37:18.843566+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/338339 | - |
| dc.description | edge1+edge1-fs | - |
| dc.publisher | Beijing University of Chemical Technology | - |
| dc.relation | Original title: Revisits the Selectivity toward C2+ Products for CO2 Electroreduction over Subnano-Copper Clusters Based on Structural Descriptors DOI: 10.1021/acscatal.4c07759 Journal: ACS Catal. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-444 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acscatal.4c07759 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | C-C coupling | - |
| dc.subject | Copper | - |
| dc.subject | Cu | - |
| dc.subject | cluster | - |
| dc.subject | CO2 reduction | - |
| dc.title | /C-O-H-Cu-cluster/147-Ih/CHOCHO e1+e1-fs | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-02-11T05:37:21Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.1 | en |
| cml.program.other | 24Jun15 (build Nov 12 2022 00:32:46) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -459.50467797 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C2H2Cu147O2 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Cu-cluster - DOI: 10.19061/iochem-bd-6-444 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/338339
Item files in Browse 
HTML5 resume (see conditions inside)