Publication Catalysis 2010
J. Cheng, P. Hu, P. Ellis, S. French, G. Kelly, C. M. Lok, Top. Catal. 2010, 53, 326.
A review. The combination of d. functional theory (DFT) calcns. and kinetic analyses is a very useful approach to study surface reactions in heterogeneous catalysis. The present paper reviews some recent work applying this approach to Fischer-Tropsch (FT) synthesis. Emphasis is placed on the following fundamental issues in FT synthesis: (i) reactive sites for both hydrogenation and C-C coupling reactions; (ii) reaction mechanisms including carbene mechanism, CO-insertion mechanism and hydroxyl-carbene mechanism; (iii) selectivity with a focus on CH4 selectivity, Î±-olefin selectivity and chain growth probability; and (iv) activity.