Theoretical Study of O-Assisted Selective Coupling of Methanol on Au (111)
Publication information:
Xu B, Baker, Kaxiras, Friend. Theoretical Study of O-Assisted Selective Coupling of Methanol on Au (111). Journal of Physical Chemistry C. 2011;115:3703–3708.
Abstract
ABSTRACT: We report the first systematic theoretical study of the oxidative self-coupling of methanol to form the ester, methylformate, on atomic-oxygen-covered Au (111) using density functional theory calculations. The first step in the process—dissociation of the OrH bond ...