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

Jun Cheng; P. Hu; Peter Ellis; Sam French; Gordon Kelly; C. Martin Lok

doi:10.1007/s11244-010-9450-7

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

Jun Cheng, P. Hu^*, Peter Ellis, Sam French, Gordon Kelly, C. Martin Lok

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Research output: Contribution to journal › Article › peer-review

85 Citations (Scopus)

Abstract

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 CH(4) selectivity, alpha-olefin selectivity and chain growth probability; and (iv) activity.

Original language	English
Pages (from-to)	326-337
Number of pages	12
Journal	Topics in Catalysis
Volume	53
Issue number	5-6
DOIs	https://doi.org/10.1007/s11244-010-9450-7
Publication status	Published - May 2010

Keywords

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

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title = "Some Understanding of Fischer-Tropsch Synthesis from Density Functional Theory Calculations",

abstract = "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 CH(4) selectivity, alpha-olefin selectivity and chain growth probability; and (iv) activity.",

keywords = "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",

author = "Jun Cheng and P. Hu and Peter Ellis and Sam French and Gordon Kelly and Lok, {C. Martin}",

year = "2010",

month = may,

doi = "10.1007/s11244-010-9450-7",

language = "English",

volume = "53",

pages = "326--337",

journal = "Topics in Catalysis",

issn = "1022-5528",

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number = "5-6",

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TY - JOUR

T1 - Some Understanding of Fischer-Tropsch Synthesis from Density Functional Theory Calculations

AU - Cheng, Jun

AU - Hu, P.

AU - Ellis, Peter

AU - French, Sam

AU - Kelly, Gordon

AU - Lok, C. Martin

PY - 2010/5

Y1 - 2010/5

N2 - 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 CH(4) selectivity, alpha-olefin selectivity and chain growth probability; and (iv) activity.

AB - 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 CH(4) selectivity, alpha-olefin selectivity and chain growth probability; and (iv) activity.

KW - Fischer-Tropsch

KW - DFT

KW - Mechanism

KW - C-C coupling

KW - Selectivity

KW - Volcano curve

KW - Chain growth probability

KW - Methane

KW - Olefin

KW - EVANS-POLANYI RELATION

KW - TRANSITION-METAL SURFACES

KW - CO DISSOCIATION

KW - CHAIN GROWTH

KW - HETEROGENEOUS CATALYSIS

KW - METHANOL DECOMPOSITION

KW - PRODUCT DISTRIBUTIONS

KW - RATE COEFFICIENTS

KW - VOLCANO CURVE

KW - SYNTHESIS GAS

U2 - 10.1007/s11244-010-9450-7

DO - 10.1007/s11244-010-9450-7

M3 - Article

SN - 1022-5528

VL - 53

SP - 326

EP - 337

JO - Topics in Catalysis

JF - Topics in Catalysis

IS - 5-6

ER -

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

Abstract

Keywords

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