First‐principles microkinetic study of the catalytic hydrodeoxygenation of guaiacol on transition metal surfaces

Morteo‐Flores, Fabian, Quayle, Max, Salom-Catala, Antoni, Pera Titus, Marc and Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2023. First‐principles microkinetic study of the catalytic hydrodeoxygenation of guaiacol on transition metal surfaces. ChemCatChem 15 (24) , e202300671. 10.1002/cctc.202300671

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Abstract

The mechanism behind the hydrodeoxygenation (HDO) of guaiacol on Co(0001), Ni(111), Cu(111), Pd(111), and Pt(111) was investigated by constructing a first‐principles microkinetic model from density functional theory (DFT) models for 68 possible intermediates over each surface. We report that the most energetically favorable pathway for this process is the demethylation of guaiacol to catechol over Ni(111), which exhibits highly desirable deoxygenation and hydrogenation kinetics at industrial temperatures. Guaiacol readily undergoes hydrogenation over Pt(111) and Pd(111), but the products exhibit slow desorption from the surfaces at standard operation temperatures. Furthermore, the deoxygenation pathway is hindered by the high energy barrier associated with the scission of the Calkyl−O bond.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Additional Information:	License information from Publisher: LICENSE 1: URL: http://creativecommons.org/licenses/by/4.0/
Publisher:	Wiley
ISSN:	1867-3880
Funders:	EPSRC
Date of First Compliant Deposit:	29 August 2023
Date of Acceptance:	26 July 2023
Last Modified:	11 Jan 2024 14:48
URI:	https://orca.cardiff.ac.uk/id/eprint/162085

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