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| Title: | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-C(CH3)2-U-5_0 |
| Authors: | Dattila, Federico |
| Keywords: | Nickel oxide Electrochemical CO₂ reduction Strain Green fuels Polarization Nickel oxygenates Insertion mechanism Hubbard Density functional calculations Electrochemical Fischer–Tropsch O-doped Nickel Nickel Bader analysis OH-doped Nickel |
| Issue Date: | 19-Jan-2022 |
| Publisher: | Institute of Chemical Research of Catalonia |
| Description: | DFT Energy: CH-C(CH3)2 adsorption on 2O-doped-Ni(100)-3x3 with Hubbard correction (U = 5.0 eV ; J = 1.0 eV) and PBE Density Functional. |
| URI: | https://iochem-bd.iciq.es/browse/handle/100/36064 |
| Appears in Collections: | eFTS-nickel - DOI: 10.19061/iochem-bd-1-200 |
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