Sharif Digital Repository

Direct CO dissociation is seen the main path of the first step in the Fischer-Tropsch Synthesis (FTS) on the reactive iron surfaces. Cu/Fe alloy film is addressed with various applications over face-centered-cubic (fcc)-Cu and body-centered-cubic (bcc)-Fe in the FTS, i.e. preventing iron carbide formation (through direct CO dissociation) by moderating the surface reactivity and facilitating the reduction of iron surfaces, respectively. In this study by density functional theory, the stable configurations of CO molecule on various Cu/Fe alloys over fcc-Cu(100) and bcc-Fe(100) surfaces with different CO coverage (25% and 50%) have been evaluated. Our results showed that the ensemble effect... 

The catalytic activity of highvalent iron-oxo active species of heme enzymes is known to be dependent on the nature of the axial ligand trans to the iron-oxo group. In a similar fashion, experimental studies on iron-oxo porphyrin biomimetic systems have shown a significant axial ligand effect on ethylbenzene hydroxylation, with an axial acetonitrile ligand leading to phenyl hydroxylation products and an axial chloride anion giving predominantly benzyl hydroxylation products. To elucidate the fundamental factors that distinguish this regioselectivity reversal in iron-oxo porphyrin catalysis, we have performed a series of density functional theory calculations on the hydroxylation of...