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The effect of pristine and hydroxylated oxide surfaces on the guaiacol HDO process: A DFT study

Morteo-Flores, Fabian and Roldan, Alberto 2022. The effect of pristine and hydroxylated oxide surfaces on the guaiacol HDO process: A DFT study. ChemPhysChem 23 (1) , e202100583. 10.1002/cphc.202100583

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The acid-base character of oxide supports is crucial for catalytic reactions. In this work, the acid-base properties of five oxide surfaces common in heterogeneous catalysis were investigated and related to their interaction with monolignol compounds derived from lignin. We have used density functional theory simulations also to understand the role of the surfaces’ hydroxylation state. The results show that moderate hydroxyl coverage on the amphoteric γ-Al2O3 (110) slightly strengthens the oxy-compounds’ adsorption due to an increase in Lewis acidity. Similarly, low hydroxyl coverage on the reducible TiO2 (101) enlarges its adsorption capacity by up to 42 % compared with its clean surface. The higher affinity is attributed to the more favourable interaction between the surface-OH groups and the aromatic rings. Overall, the results indicate that hydroxyl coverage enhances the amphoteric and reducible adsorption capacity towards aromatic species.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Additional Information: This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
Publisher: Wiley
ISSN: 1439-4235
Funders: EPSRC
Date of First Compliant Deposit: 30 September 2021
Date of Acceptance: 8 September 2021
Last Modified: 30 Jul 2022 08:29

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