Guaiacol Hydrodeoxygenation Mechanism on Pt(111): Insights from Density Functional Theory and Linear Free Energy Relations

Guaiacol Hydrodeoxygenation Mechanism on Pt(111): Insights from Density Functional Theory and Linear Free Energy Relations

Density functional theory is used to study the adsorption of guaiacol and its initial hydrodeoxygenation (HDO) reactions on Pt(111). Previous Brønsted–Evans–Polanyi (BEP) correlations for small open-chain molecules are inadequate in estimating the reaction barriers of phenolic compounds except for t...

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Veröffentlicht in:ChemSusChem 2015-01, Vol.8 (2), p.315-322
Hauptverfasser: Lee, Kyungtae, Gu, Geun Ho, Mullen, Charles A, Boateng, Akwasi A, Vlachos, Dionisios G
Format: Artikel
Sprache:eng
Schlagworte:
Adsorption
biomass
carbon
catechol
Catechols - chemistry
DFT
energy
guaiacol
Guaiacol - chemistry
hydrodeoxygenation
Hydrogenation
Models, Molecular
Molecular Conformation
phenol
platinum
Platinum - chemistry
Quantum Theory
Thermodynamics
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Zusammenfassung:Density functional theory is used to study the adsorption of guaiacol and its initial hydrodeoxygenation (HDO) reactions on Pt(111). Previous Brønsted–Evans–Polanyi (BEP) correlations for small open-chain molecules are inadequate in estimating the reaction barriers of phenolic compounds except for the side group (methoxy) carbon-dehydrogenation. New BEP relations are established using a select group of phenolic compounds. These relations are applied to construct a potential-energy surface of guaiacol-HDO to catechol. Analysis shows that catechol is mainly produced via dehydrogenation of the methoxy functional group followed by the CHx (x
ISSN:1864-5631
1864-564X
DOI:10.1002/cssc.201402940