Fe-C78, Fe-Si78, Fe-CNT (9, 0) and Fe-SiNT (9, 0) as Catalysts for CO2 Reduction Reaction
摘要
In this study, the abilities of carbon and silicon nanocages (C78 and Si78) and carbon and silicon nanotubes (CNT (9, 0) and SiNT (9, 0)) as catalysts of CO2-RR are investigated. The calculated Eadoption values of Fe-C78, Fe-Si78, Fe-CNT (9, 0) and Fe-SiNT (9, 0) nanostructures by DFT functional are -3.00, -3.12, -3.43 and -3.59 eV. The COSMO model has been used to calculate the effects of water as polar solvent on potential of Fe-doped nanostructures and their complexes with CO2-RR species. The calculated ∆Greaction values of *OCO → *OCHO on Fe-C78, Fe-Si78, Fe-CNT (9, 0) and Fe-SiNT (9, 0) nanostructures by DFT functional are -0.33, -0.35, -0.37 eV. The production of *OCHO and *COOH on surface of Fe-SiNT (9, 0) as catalysts has more negative ∆Greaction value than Fe-C78, Fe-Si78 and Fe-CNT (9, 0). The Fe-C78, Fe-Si78, Fe-CNT (9, 0) and Fe-SiNT (9, 0) can catalyze the CO2-RR with suitable performances.