Code snippets
Referenced by:
Manuscript title: A computational study of the electrochemical cyanide reduction for ambient ammonia production on a nickel cathode†
Journal: Catal. Sci. Technol.
DOI: 10.1039/D1CY00820J
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Brennan, Kevin | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-02-25T16:42:06Z | - |
| dc.date.available | 2022-01-19T12:42:39Z | - |
| dc.date.created | 2021-02-25T17:42:04.703+01:00 | - |
| dc.date.issued | 2021-02-25T17:42:04.703+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/196882 | - |
| dc.description | hcp | - |
| dc.publisher | Irish Centre for High-End Computing | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | Trinity College Dublin | - |
| dc.relation | Original title: A computational study of the electrochemical cyanide reduction for ambient ammonia production on a nickel cathode† DOI: 10.1039/D1CY00820J Journal: Catal. Sci. Technol. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-78 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D1CY00820J | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Adsorption/O hcp | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-02-25T16:42:06Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.1 | en |
| cml.program.other | 24Jun15 (build Jul 04 2019 18:22:08) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -58.10746719 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Ni16O | 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: | Electro_CNRR - DOI: 10.19061/iochem-bd-6-78 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/196882
Item files in Browse 
HTML5 resume (see conditions inside)