Theoretical research of the main conversion path of oxygen atom on Co2C catalysts in the Fischer-Tropsch synthesis process

In this paper, the conversion of oxygen atoms in Fischer-Tropsch synthesis of low carbon olefin (FTO) catalyzed by Co2C was investigated. Density functional theory (DFT) was used to investigate the surface reaction mechanism. The mechanism of H2O and CO2 formation was studied. Then the rate control steps for the generation of both were found. Research shows the key step in the formation of water is the hydrogenation of O to OH with an activation energy of 1.18 eV. The formation of COOH is the key step to the formation of CO2 with an activation energy of 1.78 eV. It is clear that the formation of H2O is kinetically dominant over that of CO2. The formation frequency of water and CO2 at different temperatures was investigated using the kinetic Monte Carlo (KMC) method, where the conversion frequency of H2O is about 1.6 times higher than that of CO2. The article indicates that O atoms are more readily converted to H2O than CO2 in the FTO process occurring over the Co2C catalyst. [GRAPHICS] .