Some Understanding of Fischer-Tropsch Synthesis from Density Functional Theory Calculations

被引:84
作者
Cheng, Jun [1 ]
Hu, P. [1 ]
Ellis, Peter [2 ]
French, Sam [2 ]
Kelly, Gordon [3 ]
Lok, C. Martin [3 ]
机构
[1] Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland
[2] Johnson Matthey Technol Ctr, Reading RG4 9NH, Berks, England
[3] Johnson Matthey Technol Ctr, Billingham TS23 1LB, Cleveland, England
关键词
Fischer-Tropsch; DFT; Mechanism; C-C coupling; Selectivity; Volcano curve; Chain growth probability; Methane; Olefin; EVANS-POLANYI RELATION; TRANSITION-METAL SURFACES; CO DISSOCIATION; CHAIN GROWTH; HETEROGENEOUS CATALYSIS; METHANOL DECOMPOSITION; PRODUCT DISTRIBUTIONS; RATE COEFFICIENTS; VOLCANO CURVE; SYNTHESIS GAS;
D O I
10.1007/s11244-010-9450-7
中图分类号
O69 [应用化学];
学科分类号
081704 ;
摘要
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.
引用
收藏
页码:326 / 337
页数:12
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