Browsing by Author "Phala, Noko S"
Now showing 1 - 2 of 2
Results Per Page
Sort Options
- ItemOpen AccessA density functional theory study of methanol synthesis catalysed by gold(2002) Phala, Noko S; Van Steen, Eric
- ItemRestrictedTheoretical feasibility of CO-activation and Fischer–Tropsch chain growth on mono- and diatomic Ru complexes(Elsevier, 2008) Welker, Cathrin; Phala, Noko S; Moss, John R; Claeys, Michael; van Steen, EricThermodynamic 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 C O 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.