Direct versus hydrogen-assisted CO dissociation on the steep Iron surface: a DFT study
Publish place: سومین کنفرانس سراسری نوآوری های اخیر در شیمی و مهندسی شیمی
Publish Year: 1395
Type: Conference paper
Language: English
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Document National Code:
CHCONF03_007
Index date: 26 February 2017
Direct versus hydrogen-assisted CO dissociation on the steep Iron surface: a DFT study abstract
CO dissociation is generally seen as the first step in the mechanism of the Fischer and Tropsch process, which converts synthesis gas (CO+H) in to hydrocarbons. Dissociation of an adsorbed CO may be direct or assisted by adsorbed H atoms. In this paper, we compare the eneretics of these steps on the Fe (310) surface as a steep surface on the basis of density functional theory (DFT) calculation method. Our results show only direct process is possible on this surface where the stable states of CO+H can dissociate with barrier around 0.7-1 eV while, the HCO and COH (intermediates of H-assisted processes) formations are endothermic processes larger than 1.1 eV. The dissociation on this surface is more favorable process than formation process in adverse of flat iron surfaces e.g. Fe(100) and Fe(110) surfaces
Direct versus hydrogen-assisted CO dissociation on the steep Iron surface: a DFT study Keywords:
Direct versus hydrogen-assisted CO dissociation on the steep Iron surface: a DFT study authors
MohammadReza Elahifard
Engineering Department, Ayatollah Khatami boulvar, P.O.Box:184, Ardakan University, Ardakan, Iran
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