Cobalt octahedral site preference energy

It has been shown that it is favorable for surface carbon to go into the first subsurface layer of cobalt.71 Diffusion to octahedral sites of the first subsurface layer is thermodynamically preferred by 50 to 120 kJ/mol and the corresponding activation energy is low. Theoretical calculations on the conversion of surface carbidic to subsurface carbon on Co (0001) found that the electron withdrawing power, and therefore the poisoning effect on potential CO adsorption, is maximal for subsurface carbon.41 Metal dx/ orbitals are less likely to accept electrons from the CO 5a orbital, and thus metal-CO bonding will weaken. The dxz orbital will in turn be less able to back-donate into the CO 2n orbital, resulting in additional... 

---