Coverage dependence adsorption of intermediates typical for syngas conversion is studied theoretically on fcc-cobalt surfaces. The fcc structure is relevant for cobalt particles active in this reaction. Emphasis on the analysis is on the thermodynamics of surface reconstruction as a function of surface adsorbate and surface coverage. An important result is the finding that only adsorbed carbon induced reconstruction of fcc-Co(111) to fcc-Co(100)

Two reaction pathways for hydrocarbon chain growth mechanisms over Ru(0001) in Fischer Tropsch synthesis have been analyzed using periodic ab initio calculations for 25% coverage. Adsorption energies for the intermediates for the first two catalytic cycles for each mechanism as well as the transition states are reported. Both mechanisms are carbene type mechanisms. Adsorbed CH species are used as the building unit, rather than adsorbed CH2 intermediates.

Sinteza Fischer Tropsch este un proces, care începe din ce în ce mai mult sã fie considerat ca o alternativã pentru producţia şi transportul combustibilului şi al materiilor prime petroliere. Sînt multe reacţii chimice implicate în acest proces, cîteva din ele au putut fi izolate. Pentru a iniţia reacţia Fischer Tropsch, amestecul de reacţie, în diferite proporţii, a moleculelor de CO şi H_2 este adsorbit disociativ, pentru a forma