Theoretical feasibility of CO-activation and Fischer–Tropsch chain growth on mono- and diatomic Ru complexes

Thermodynamic analyses of different proposed reaction pathways to determine the thermodynamic feasibility of FT reactions on a mono- and diatomic Ru-complex as model catalysts were performed. Ru(CO)5 and Ru2(CO)9 were taken as starting complexes. The calculations illustrate that a minimum of two adjacent metal atoms is required for CO bond cleavage and chain growth in the Fischer–Tropsch synthesis. The CO-insertion mechanism seems to be thermodynamically most feasible reaction pathway on diatomic Ru-clusters.

DFT-calculations show that typical Fischer–Tropsch reactions may occur over di-atomic Ru-complexes, whereas the energetics of reaction pathway over mono-atomic Ru-complexes are too high resulting in very high activation barriers.Figure optionsDownload as PowerPoint slide