title: Oxidative coupling of alcohols on gold: insights from experiments and theory.
abstract: Molecular level understanding of the mechanism of oxidative coupling of alcohols on metallic Au(111) activated by oxygen is achieved through a combination of experiments and theoretical calculations. The facility of the beta-H elimination of the alkoxys, which increases with the length of the alkyl chain, is identified to be critical in determining the product distributions. Dioxymethylene serves as a formaldehyde reservoir in the cross-coupling reaction between methanol and formaldehyde through its reversible formation and decomposition, contributing to the high selectivity for the coupling products.
authors.affiliation: Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA 02138, USA.
authors.forename: Bingjun
authors.initials: B
authors.lastname: Xu
authors.forename: Cynthia M
authors.initials: CM
authors.lastname: Friend