Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 950, Issue 1-3, Pages 20-26Publisher
ELSEVIER
DOI: 10.1016/j.theochem.2010.03.013
Keywords
DFT calculation; Molecular dynamics; Goethite; Dehydration
Categories
Funding
- National Natural Science Foundation of China [20873173]
- National Outstanding Young Scientists Foundation of China [20625620]
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In Fischer-Tropsch synthesis (FTS), the prepared catalyst hematite (alpha-Fe2O3) originates from goethite (alpha-FeOOH) dehydration in calcinations process. The structure of alpha-FeOOH and its topotactic transformation into alpha-Fe2O3 under 300-900 K have been modeled within the framework of density functional theory. Molecular dynamics simulations show that the transformation begins preferentially on the surface and the dehydration is associated with the formation of voids. The loss of H2O in alpha-FeOOH does not modify the morphology extremely with respect to that of the original alpha-FeOOH. The transformation process involves hydrogen migration with the formation of adsorbed water, followed by desorption of the water molecule. The calculated barriers for hydrogen migration (118 kJ/mol) and water desorption (82 kJ/mol) suggest a direct reaction path without the formation of intermediates. (C) 2010 Elsevier B.V. All rights reserved.
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