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Title of Journal: Top Catal

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Abbravation: Topics in Catalysis

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Springer US

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10.1007/s12498-014-0125-3

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1572-9028

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CO Dissociation at Vacancy Sites on Hägg Iron Carb

Authors: Melissa A Petersen Werner Janse van Rensburg
Publish Date: 2015/05/27
Volume: 58, Issue: 10-11, Pages: 665-674
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Abstract

The mechanism of activation of CO remains under debate in Fecatalysed Fischer–Tropsch synthesis in which iron carbides form under reaction conditions Direct and Hassisted paths for CO activation and dissociation are investigated at carbon vacancy and nonvacancy sites on the Fe5C2010 surface of Hägg iron carbide using density functional theory The calculated overall energy barrier for direct and for Hassisted dissociation of CO via formation of an HCO intermediate is the same 142 and 141 eV respectively but the lowest energy paths are facilitated by different vacancy sites Furthermore dissociation at a nonvacancy site is only marginally higher in energy by 01 eV Dissociation through formation of a hydroxymethylidyne COH intermediate is less competitive kinetically

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