title: Revealing the active intermediates in the oxidation of formic acid on Au and Pt(111).
abstract: The mechanisms of formic acid (HCOOH) oxidation on Au(111) under gas-phase and electrochemical conditions was studied by using density functional theory and then compared with the analogous processes on Pt(111). Our results demonstrate that a mechanism involving a single intermediate molecule is preferred on both Au and Pt(111). Furthermore, under gas-phase conditions, HCOOH oxidation proceeds through the same mechanism (formate pathway) on Au and Pt(111), whereas under electrochemical conditions, it can take place through significantly different mechanisms (formate and/or direct pathways), depending on the applied electrode potential. Our calculations help to rationalize conflicting experimental explanations and are crucial for understanding the mechanism of this fundamental (electro-)catalytic process.
authors: Institut für Elektrochemie, Universität Ulm, 89 081 Ulm (Germany), Fax: (+49) 731-50-25409. wang.gao@uni-ulm.de.
authors: Wang
authors: W
authors: Gao
authors: Er Hong
authors: EH
authors: Song
authors: Qing
authors: Q
authors: Jiang
authors: Timo
authors: T
authors: Jacob
keywords: density functional theory; dimers; electrocatalysis; formic acid; gold; platinum