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The adsorption of CO on potassium doped molybdenum carbide surface: An ab-initio study

Paper ID Volume ID Publish Year Pages File Format Full-Text
55446 47053 2012 6 PDF Available
Title
The adsorption of CO on potassium doped molybdenum carbide surface: An ab-initio study
Abstract

We have studied the effect of K on the adsorption of CO on the β-Mo2C (0 0 1) surface with a periodic supercell method using Density Functional Theory calculations, with the PBE functional the generalized gradient approximation. The most favorable sites for CO adsorption are three-fold carbon deficient Mo sites on both clean and K promoted surface. Adsorption is more favorable in the presence of K.The electronic configuration analysis shows that in all cases the CO molecule withdraws charge from the surface, the larger charge transfer occurs on the K promoted surface.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (161 K)Download as PowerPoint slideHighlights► Adsorption of CO on clean and K promoted Mo2C by DFT compared with TPD and HREEL data. ► 3-fold carbon deficient Mo adsorption sites on Mo terminated surface are most preferable. ► K favors adsorption. ► CO withdraws charge from the surface and K send charge toward the surface.

Keywords
DFT; Molybdenum carbide; Adsorption; CO; K
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Today - Volume 181, Issue 1, 12 February 2012, Pages 102–107
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
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
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Any Questions? feel free to contact us