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Co-adsorption and mutual interaction of nCO + mH2 on the Fe(1 1 0) and Fe(1 1 1) surfaces

Paper ID Volume ID Publish Year Pages File Format Full-Text
53386 46966 2016 11 PDF Available
Title
Co-adsorption and mutual interaction of nCO + mH2 on the Fe(1 1 0) and Fe(1 1 1) surfaces
Abstract

•CO and H2 co-adsorption and mutual interaction on Fe surfaces are computed.•CO pre-coverage strongly affects hydrogen adsorption.•H pre-coverage hardly affects CO adsorption.•CO + H2 co-adsorption is possible on Fe(1 1 0) surface.

Spin-polarized density functional theory computations have been performed to investigate nCO + mH2 co-adsorption and mutual interaction on the Fe(1 1 0) and Fe(1 1 1) surfaces. It is found that CO pre-coverage affects hydrogen adsorption strongly, while H pre-coverage hardly affects CO adsorption. It is possible to have CO + H2 co-adsorption on Fe(1 1 0), while very strong preference of CO pre-coverage on Fe(1 1 1) has been found. On Fe(1 1 1), it is also found that each CO molecule blocks on average 2H adsorption sites at all CO pre-coverage. All these findings are consistent with available experimental results. Compared with CO/H2 ratios in gas phase, CO/H2 surface ratios are very different and much more sensitive to temperature than pressure. Our results provide the basis for exploring the mechanisms of iron-catalyzed conversion of synthesis gas.

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Keywords
DFT; Atomistic thermodynamics; CO; H2; Co-adsorption; Iron surfaces
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Co-adsorption and mutual interaction of nCO + mH2 on the Fe(1 1 0) and Fe(1 1 1) surfaces
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Today - Volume 261, 1 March 2016, Pages 82–92
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
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Price was $35.95
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Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
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