A quantum-chemical study of the CO dissociation mechanism on low-index Miller planes of ϴ-Fe3C
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DOI: 10.1016/j.cattod.2019.02.015
Abstract: Abstract Spin-polarized density functional theory was employed to determine the preferred CO bond dissociation mechanism on low-index Miller surfaces of ϴ-Fe3C in the context of Fischer-Tropsch synthesis. Compared to the most reactive (111) surface of… read more here.
Keywords: mechanism low; surface; dissociation; bond dissociation ... See more keywords
How feasible is the reversible S-dissociation mechanism for the activation of FeMo-co, the catalytic site of nitrogenase?
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DOI: 10.1039/c8dt04531c
Abstract: The active site of the enzyme nitrogenase (N2→ NH3) is a Fe7MoS9C cluster that contains three doubly-bridging μ-S atoms around a central belt. A vanadium nitrogenase variant has a slightly different cluster, containing two μ-S… read more here.
Keywords: dissociation mechanism; dissociation; reversible dissociation; site ... See more keywords