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Title: /benchmark-C4-hydrocarbons NiO(100)-3x3-CH-CHCH2CH3-U-6_3
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-CHCH2CH3 adsorption on NiO(100)-3x3 with Hubbard correction (U = 6.3 eV ; J = 1.0 eV) and PBE Density Functional.
URI: https://iochem-bd.iciq.es/browse/handle/100/35893
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/100/35893

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