Journal
TOPICS IN CATALYSIS
Volume 53, Issue 5-6, Pages 326-337Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11244-010-9450-7
Keywords
Fischer-Tropsch; DFT; Mechanism; C-C coupling; Selectivity; Volcano curve; Chain growth probability; Methane; Olefin
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The combination of density functional theory (DFT) calculations 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, alpha-olefin selectivity and chain growth probability; and (iv) activity.
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