Metadata:
Title: | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-OCCH2-U-1_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: OCCH2 adsorption on 4O-doped-Ni(100)-3x3 with Hubbard correction (U = 1.0 eV ; J = 1.0 eV) and PBE Density Functional. |
URI: | https://iochem-bd.iciq.es/browse/handle/100/35533 |
Appears in Collections: | eFTS-nickel - DOI: 10.19061/iochem-bd-1-200 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/35533