† State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, 030001, China
‡ National Energy Center for Coal to Liquids, Synfuels China Co., Ltd., Huairou District, Beijing, 101400, China
∥ Leibniz-Institut für Katalyse e.V. an der Universität Rostock, Albert-Einstein Strasse 29a, 18059 Rostock, Germany
Publication History Received3 August 2015Revised26 November 2015Published online10 December 2015Published inissue 24 December 2015
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.
Đang xem: Co₂
Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.
The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.
The reactions of CO and H2O on the clean Fe(110) surface as well as surfaces with 0.25 monolayer O, OH, and H precoverage have been computed on the basis of density functional theory (GGA-PBE). Under the considerations of the reductive nature of CO as reactant and H2 as product as well as the oxidative nature of CO2 and H2O, we have studied the potential activity of metallic iron in the water-gas shift reaction. On the clean surface, CO oxidation following the redox mechanism has a similar barrier as CO dissociation; however, CO dissociation is much more favorable thermodynamically. Furthermore, surfaces with 0.25 monolayer O, OH, and H precoverage promote CO hydrogenation, while they suppress CO oxidation and dissociation. On the surfaces with different CO and H2O ratios, CO hydrogenation is promoted. On all of these surfaces, COOH formation is not favorable. Considering the reverse reaction, CO2 dissociation is much favorable kinetically and thermodynamically on all of these surfaces, and CO2 hydrogenation should be favorable. Finally, metallic iron is not an appropriate catalyst for the water-gas shift reaction.
The Supporting Information is available free of charge on the lize.vn Publications website at DOI: 10.1021/lize.vn.jpcc.5b07497.