e-journal

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

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Abstract.
The chain growth probability (α 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 α value observed experimentally. The high
methane yield results from the lower chain growth rate for C1 + C1 coupling compared with the other
coupling reactions. After C1, the deviation of product distribution in FT synthesis from the Anderson–
Schulz–Flory distribution is due to the chain length-dependent paraffin/olefin ratio.

Keywords:
Fischer–Tropsch
DFT
Co
Chain growth probability
C–C coupling
Methane

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Informasi Detail

Judul Seri

Journal of Catalysis

No. Panggil

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Penerbit

London : Elsevier Inc.., 2008

Deskripsi Fisik

Journal of Catalysis 257 (2008) 221–228

Bahasa

English

ISBN/ISSN

00219517

Klasifikasi

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Tipe Isi

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Tipe Media

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Tipe Pembawa

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Edisi

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Subjek

KIMIA

Info Detail Spesifik

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Pernyataan Tanggungjawab

agus

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