Electro_CNRR
CC-BY-4.0
The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-78
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-78
This dataset derived results are published in:
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
View as
- ROOT
- Adsorption
- CN
- C
- CN-
- N
- C
- H
- O
- OH
- CN
- Bulk_Calculations
- K_Point_Optimisation
- Lattice_Optimisation
- Coverage_Analysis
- H
- O
- OH
- Mechanisms
- Chemical_Path
- 1_H
- 2_H
- 3_H
- 4_H
- 5_H
- 6_H
- 7_H
- Coverage_Path
- 1_H
- 2_H
- 3_H
- 4_H
- 4_H_no_NH3
- 5_H
- 6_H
- 7_H
- NEB
- HCN
- TS1
- TS2
- Electrolyte_Path
- 1_H
- 2_H
- 3_H
- 4_H
- 5_H
- 6_H
- 7_H
- NaCN_Ads
- Chemical_Path
- Ni_111
- Ref_Structures
- Adsorption
Discover
Method
- 185 DFT
Stoichiometry
- 22 CH12NNi36Na
- 16 CH11NNi36Na
- 15 CH9NNi36Na
- 14 Ni4
- 13 CH10NNi36Na
- 12 CNNi16
- 11 CH13NNi36Na
- 9 CH14NNi36Na
- 7 CH15NNi36Na
- 7 HNi16
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Program name
- 185 vasp
Calculation type
Institution