Theoretically Predicted CO Adsorption and Activation on the Co-Doped hcp-Fe7C3 Catalyst
نویسندگان
چکیده
The Hcp-Fe7C3 phase has attracted more attention due to the high catalytic activity in Fischer–Tropsch synthesis (FTS) reactions. In this work, adsorption and activation of CO on a Co-doped hcp-Fe7C3 catalyst were investigated by density functional theory (DFT) order understand effect Co doping initial step FTS reactions iron-based catalysts. Different 001 11¯0 surfaces constructed, configurations studied. calculated results show that structure surface remains basically unchanged after with atoms, while replacement Fe or C atoms significant impact structure. top sites doped are disadvantages for adsorption, whereas T, 2F, 3F around beneficial promoting CO. direct dissociation pathways four types exothermic, H-assisted endothermic. via HCO 3F1 site 2Co2-doped shows lowest energy barrier 1.96 eV. For surfaces, is preferred pathway approximately 1.30
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ژورنال
عنوان ژورنال: Catalysts
سال: 2023
ISSN: ['2073-4344']
DOI: https://doi.org/10.3390/catal13030564