Role of OH Intermediates during the Au Oxide Electro-Reduction at Low pH Elucidated by Electrochemical Surface-Enhanced Raman Spectroscopy and Implicit Solvent Density Functional Theory.

ABSTRACT: Molecular understanding of the electrochemical oxidation of metals and the electro-reduction of metal oxides is of pivotal importance for the rational design of catalyst-based devices where metal(oxide) electrodes play a crucial role. Operando monitoring and reliable identification of reacting species, however, are challenging tasks because they require surface-molecular sensitive and specific experiments under reaction conditions and sophisticated theoretical calculations. The lack of molecular insight under operating conditions is largely due to the limited availability of operando tools and to date still hinders a quick technological advancement of electrocatalytic devices. Here, we present a combination of advanced density functional theory (DFT) calculations considering

SUBMITTER: Pfisterer JHK 

PROVIDER: S-EPMC7654126 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature