Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 941, Issue 1-3, Pages 30-35Publisher
ELSEVIER
DOI: 10.1016/j.theochem.2009.10.032
Keywords
Fischer-Tropsch synthesis; Kinetic Monte Carlo simulation; Process conditions
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Funding
- National Outstanding Young Scientists Foundation of China [20625620]
- SYNFUELSCHINA Co., Ltd
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Kinetic Monte Carlo simulations were carried out for Fischer-Tropsch synthesis in a wide range of industrially relevant reaction conditions. The macroscopic performance of different reaction conditions obtained from simulations quite agrees with experimental trends. In all examined conditions, H and CO are dominant species on catalyst surface. The rest intermediates only exist in small amount, and are controlled by H and CO coverages. Activity and selectivity for Fischer-Tropsch synthesis and water gas shift reaction are determined by surface H/CO ratio. Reaction conditions can directly change surface coverage of H, CO, and vacant sites, and consequently exert an influence on macroscopic performance of iron catalyst. (C) 2010 Published by Elsevier B.V.
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