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

Abstract

Density functional theory is used to study the adsorption of guaiacol and its initial hydrodeoxygenation reactions on Pt(111). Catechol is mainly produced via dehydrogenation of the methoxy functional group followed by the CHx(x<3) removal of the functional group and hydrogenation of the ring carbon. Dehydroxylation and demethoxylation are slow, implying that phenol is likely produced through paths other than direct scissions of guaiacol or catechol.