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Guaiacol derivatives and inhibiting species adsorption over MoS2 and CoMoS catalysts under HDO conditions: A DFT study

Paper ID Volume ID Publish Year Pages File Format Full-Text
50698 46809 2011 5 PDF Available
Title
Guaiacol derivatives and inhibiting species adsorption over MoS2 and CoMoS catalysts under HDO conditions: A DFT study
Abstract

We have investigated using DFT calculations the η1 adsorption of guaiacol, phenol, anisole and phenol over CoMoS and MoS2 phases under HDO conditions. This adsorption mode should lead to a direct deoxygenation (DDO) reaction, which is low hydrogen-consuming. The most stable mode is an adsorption through the OH group of the molecule. The calculation of adsorption Gibbs free energies of inhibiting compounds (H2O, H2S, and CO) which can be present under reaction conditions shows that these molecules adsorb more strongly than oxygenated compounds, which suggests that CO will be a major inhibitor of the HDO process of real feeds.

Graphical AbstractUsing DFT calculations, we have found that CO is more strongly adsorbed than oxygenated molecules like guaiacol or phenol. Therefore, CO will be a major inhibitor of the HDO process of real feeds.Figure optionsDownload full-size imageDownload as PowerPoint slideResearch Highlights► DFT calculations of Oxygenated compounds on (Co)MoS2 catalysts. ► Stronger adsorption of H2S, H2O and CO than phenol and guaiacol. ► Important inhibiting effect of CO in the reaction conditions.

Keywords
Density functional theory (DFT); Guaiacol; Phenol; Hydrodeoxygenation (HDO); MoS2; CoMoS; CO; Adsorption
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Guaiacol derivatives and inhibiting species adsorption over MoS2 and CoMoS catalysts under HDO conditions: A DFT study
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Communications - Volume 12, Issue 10, 15 May 2011, Pages 901–905
Authors
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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
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Any Questions? feel free to contact us