fulltext.study @t Gmail

Hydrogenation of CO on molybdenum and cobalt molybdenum carbides

Paper ID Volume ID Publish Year Pages File Format Full-Text
41016 45874 2012 13 PDF Available
Title
Hydrogenation of CO on molybdenum and cobalt molybdenum carbides
Abstract

The DFT calculation of CO hydrogenation was studied based on the reaction of co-adsorbed CO and 2H2 on β-Mo2C(1 0 0) and CoMo carbide slabs. The hydrogenation of CO occurred on the two carbide slabs; undissociative adsorbed CO reacted with three dissociative H's to successively yield CHO, CH2O and CH2OH adsorbed on the β-Mo2C(1 0 0) slab, while the fourth hydrogen attack produced the adsorbed CH2 and H2O. On the other hand, the CoMo carbide slab produced the adsorbed CH3, O and H through CHO and CH2O but not through CH2OH. CH3OH was not produced on both the β-Mo2C(1 0 0) and CoMo carbide slabs, which corresponded to the mass spectroscopic measurement results of no CH3OH formation. Furthermore, electronic structure calculations revealed the CO hydrogenation mechanism. A strong peak of the density of states on the Mo contributes to the CO activation, and the addition of Co increases the number of electrons around this peak position, which improves the CO activation.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (296 K)Download as PowerPoint slideHighlights► CO bond cleavage occurred during the hydrogenation. ► CO bond was cleaved when H2O and CH2 were formed on the Mo carbide. ► On the CoMo carbide, CO bond was cleaved when O and CH3 were formed. ► Electronic structure calculation explained the mechanism of CO bond cleavage.

Keywords
Molybdenum carbide; Cobalt molybdenum carbide; CO hydrogenation; Band structure
First Page Preview
Hydrogenation of CO on molybdenum and cobalt molybdenum carbides
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us
Publisher
Database: Elsevier - ScienceDirect
Journal: Applied Catalysis A: General - Volumes 423–424, 7 May 2012, Pages 192–204
Authors
, , ,
Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us