Issue 16, 2018

Mechanistic insights into hydrodeoxygenation of phenol on bimetallic phosphide catalysts

Abstract

Catalytic hydrodeoxygenation (HDO) of phenolics is a necessary step for upgrading bio-oils to transportation fuels. Bimetallic catalysts offer the potential of increased activities and selectivities for desired products. Adding non-metallic elements, such as phosphorous, allows for charge distribution between the metal and nonmetal atoms, which improves Lewis acid character of catalytic surfaces. This work utilizes experimental and density functional theory (DFT) based calculations to identify potential C–O bond cleavage pathways and product selectivities for HDO reactions on FeMoP, RuMoP, and NiMoP catalysts. Our work demonstrates that FeMoP catalyst favors direct deoxygenation pathway due to a lower activation energy barrier for C–O bond cleavage whereas RuMoP and NiMoP catalysts promote ring hydrogenation first, followed by the cleavage of C–O bond. The Bader charge analysis indicates that for these catalytic systems Moδ+ site bears a large positive charge which acts as a Lewis acid site for HDO reactions. Overall, we find that trends in the experimental product selectivities are in good agreement with that predicted with DFT calculations.

Graphical abstract: Mechanistic insights into hydrodeoxygenation of phenol on bimetallic phosphide catalysts

Supplementary files

Article information

Article type
Paper
Submitted
14 May 2018
Accepted
12 Jul 2018
First published
16 Jul 2018

Catal. Sci. Technol., 2018,8, 4083-4096

Author version available

Mechanistic insights into hydrodeoxygenation of phenol on bimetallic phosphide catalysts

V. Jain, Y. Bonita, A. Brown, A. Taconi, J. C. Hicks and N. Rai, Catal. Sci. Technol., 2018, 8, 4083 DOI: 10.1039/C8CY00977E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements