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Manuscript title: Solvation effects in the electrochemical reduction of hydrogen cyanide for ambient ammonia production on a Ni cathode
Journal: Catal. Sci. Technol.
DOI: 10.1039/D3CY01333B
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Brennan, Kevin | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-06-19T15:29:44Z | - |
| dc.date.available | 2024-02-20T16:37:25Z | - |
| dc.date.created | 2023-06-19T17:29:41.824+02:00 | - |
| dc.date.issued | 2023-06-19T17:29:41.824+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/304487 | - |
| dc.description | CH3NH3 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | Original title: Solvation effects in the electrochemical reduction of hydrogen cyanide for ambient ammonia production on a Ni cathode DOI: 10.1039/D3CY01333B Journal: Catal. Sci. Technol. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-312 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D3CY01333B | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Implicit_Solvation_Phase/CH3NH3 CH3NH3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-06-19T15:29:44Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -193.15926922 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | CH15NNi36 | 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: | Solvation - DOI: 10.19061/iochem-bd-6-312 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/304487
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