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Morphology control of K2O promoter on Hägg carbide (χ-Fe5C2) under Fischer–Tropsch synthesis condition

Paper ID Volume ID Publish Year Pages File Format Full-Text
53387 46966 2016 8 PDF Available
Title
Morphology control of K2O promoter on Hägg carbide (χ-Fe5C2) under Fischer–Tropsch synthesis condition
Abstract

•Morphology control effect of K2O promoter on Fe5C2 was investigated.•(1 1 1¯), (5 1 0) and (4¯ 1 1) are more active than (1 1 1) and (1 0 0) facets.•Fe5C2 crystallite promoted by K2O has a large percentage of more active facets.

The structure and stability of seventeen facets of the Hägg carbide phase (χ-Fe5C2) under the consideration of K2O promotion have been analyzed utilizing density functional theory approach and ab initio atomistic thermodynamics. On the basis of different interaction strengths of these facets with K2O promoter, the morphology of the χ-Fe5C2 phase under the variation of K2O content has been predicated. At the surface Fe/K atomic ratio of 30, the morphology of the χ-Fe5C2 phase can be modified apparently. Among the most exposed (1 1 1), (1 0 0), (1 1 1¯), (5 1 0) and (4¯ 1 1) facets, the (1 1 1¯), (5 1 0) and (4¯ 1 1) facets have more open surface structures as well as provide more surface Fe atoms and less carbon atoms. However, all these mostly exposed facets do not favor CO direct dissociation at low CO coverage.

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Keywords
Fischer–Tropsch synthesis; Potassium promoter; Morphology control; CO activation; DFT
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Morphology control of K2O promoter on Hägg carbide (χ-Fe5C2) under Fischer–Tropsch synthesis condition
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Today - Volume 261, 1 March 2016, Pages 93–100
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
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