ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Nickel Dynamics Switches the Selectivity of CO2 Hydrogenation
Journal: Angew. Chem. Int. Ed.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | González Acosta, José Manuel | - |
| dc.date.accessioned | 2024-07-27T17:45:15Z | - |
| dc.date.available | 2024-10-10T12:29:07Z | - |
| dc.date.created | 2024-07-27T19:45:14.290868+02:00 | - |
| dc.date.issued | 2024-07-27T19:45:14.290868+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/87556 | - |
| dc.description | Transition States on Ni(110) surface from COH to C+OH | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Nickel Dynamics Switches the Selectivity of CO2 Hydrogenation DOI: 10.1002/anie.202417392 Journal: Angew. Chem. Int. Ed. | * |
| dc.relation.uri | http://dx.doi.org/10.1002/anie.202417392 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Ni_110/TS TS_COH__C+OH | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-27T17:45:15Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -455.00470811 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | CHNi84O | en |
| cml.calculationtype | Frequencies | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Ni-CO2 - DOI: 10.19061/iochem-bd-1-330 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/87556
Item files in Browse 
HTML5 resume (see conditions inside)