A new insight into Fischer-Tropsch synthesis.

Fischer-Tropsch (FT) reaction is an important synthetic route to convert CO and H(2) to fuels and chemicals in industry. To date, its reaction mechanism remains uncertain. With extensive density functional theory studies on FT reactions on Ru, we compare quantitatively several C/C coupling mechanisms that are likely to be involved. We found that a well-regarded CH(2) + CH(2)R (R = H or alkyl) mechanism possesses high reaction barriers, and a stepwise C + CR mechanism has been identified that may be relevant to FT synthesis.