Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416728 | Journal of Molecular Structure: THEOCHEM | 2010 | 6 Pages |
Abstract
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.
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Authors
Lei Tian, Chun-Fang Huo, Dong-Bo Cao, Yong Yang, Jian Xu, Bao-Shan Wu, Hong-Wei Xiang, Yuan-Yuan Xu, Yong-Wang Li,