A DFT study of the chain growth probability in Fischer-Tropsch synthesis

J. Cheng; Peijun Hu; P. Ellis; S. French; G. Kelly; C.M. Lok

doi:10.1016/j.jcat.2008.05.006

A DFT study of the chain growth probability in Fischer-Tropsch synthesis

J. Cheng, Peijun Hu, P. Ellis, S. French, G. Kelly, C.M. Lok

School of Chemistry and Chemical Engineering

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

92 Citations (Scopus)

Abstract

The chain growth probability (alpha value) is one of the most significant parameters in Fischer-Tropsch (FT) synthesis. To gain insight into the chain growth probability, we systematically studied the hydrogenation and C-C coupling reactions with different chain lengths on the stepped Co(0001) surface using density functional theory calculations. Our findings elucidate the relationship between the barriers of these elementary reactions and the chain length. Moreover, we derived a general expression of the chain growth probability and investigated the behavior of the alpha value observed experimentally. The high methane yield results from the lower chain growth rate for C-1 + C-1 coupling compared with the other coupling reactions. After C-1, the deviation of product distribution in FT synthesis from the Anderson-Schulz-Flory distribution is due to the chain length-dependent paraffin/olefin ratio. (C) 2008 Elsevier Inc. All rights reserved.

Original language	English
Pages (from-to)	221-228
Number of pages	8
Journal	Journal of Catalysis
Volume	257
Issue number	1
DOIs	https://doi.org/10.1016/j.jcat.2008.05.006
Publication status	Published - 01 Jul 2008

ASJC Scopus subject areas

Catalysis
Process Chemistry and Technology

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10.1016/j.jcat.2008.05.006

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abstract = "The chain growth probability (alpha value) is one of the most significant parameters in Fischer-Tropsch (FT) synthesis. To gain insight into the chain growth probability, we systematically studied the hydrogenation and C-C coupling reactions with different chain lengths on the stepped Co(0001) surface using density functional theory calculations. Our findings elucidate the relationship between the barriers of these elementary reactions and the chain length. Moreover, we derived a general expression of the chain growth probability and investigated the behavior of the alpha value observed experimentally. The high methane yield results from the lower chain growth rate for C-1 + C-1 coupling compared with the other coupling reactions. After C-1, the deviation of product distribution in FT synthesis from the Anderson-Schulz-Flory distribution is due to the chain length-dependent paraffin/olefin ratio. (C) 2008 Elsevier Inc. All rights reserved.",

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AU - Cheng, J.

AU - Hu, Peijun

AU - Ellis, P.

AU - French, S.

AU - Kelly, G.

AU - Lok, C.M.

PY - 2008/7/1

Y1 - 2008/7/1

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AB - The chain growth probability (alpha value) is one of the most significant parameters in Fischer-Tropsch (FT) synthesis. To gain insight into the chain growth probability, we systematically studied the hydrogenation and C-C coupling reactions with different chain lengths on the stepped Co(0001) surface using density functional theory calculations. Our findings elucidate the relationship between the barriers of these elementary reactions and the chain length. Moreover, we derived a general expression of the chain growth probability and investigated the behavior of the alpha value observed experimentally. The high methane yield results from the lower chain growth rate for C-1 + C-1 coupling compared with the other coupling reactions. After C-1, the deviation of product distribution in FT synthesis from the Anderson-Schulz-Flory distribution is due to the chain length-dependent paraffin/olefin ratio. (C) 2008 Elsevier Inc. All rights reserved.

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A DFT study of the chain growth probability in Fischer-Tropsch synthesis

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