Structure-sensitivity of ethane hydrogenolysis over molybdenum carbides: A density functional theory study

摘要: Abstract The adsorption and hydrogenolysis of ethane on fcc-Mo2C (1 0 0) hcp-Mo2C (1 0 1) has been studied using density functional theory calculations with the periodic slab model. We found that reaction mechanism for are basically same both fcc hcp phase Mo2C catalysts, is, C2H6 (a) → C2H5 (a) → CH2 (a) → CH3 (a) → CH4. For rate-controlling step (C2H5 → CH2 + CH3), activation energy (1.53 eV) is lower than (1.81 eV), which indicated shows higher reactivity (1 0 0). possible reason may come form fact more open corrugated (1 0 0), results in interaction (mainly repulsion effect) between CH2 CH3 at transition state relatively weak (1 0 1), thus (101) can be expected. Moreover, it was pre-adsorbed hydrogen atom effectively reduce barrier C2H5 → CH2 + CH3 catalysts.