title: pH in atomic scale simulations of electrochemical interfaces.
abstract: Electrochemical reaction rates can strongly depend on pH, and there is increasing interest in electrocatalysis in alkaline solution. To date, no method has been devised to address pH in atomic scale simulations. We present a simple method to determine the atomic structure of the metal|solution interface at a given pH and electrode potential. Using Pt(111)|water as an example, we show the effect of pH on the interfacial structure, and discuss its impact on reaction energies and barriers. This method paves the way for ab initio studies of pH effects on the structure and electrocatalytic activity of electrochemical interfaces.
authors.affiliation: Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark. jross@fysik.dtu.dk
authors.forename: Jan
authors.initials: J
authors.lastname: Rossmeisl
authors.forename: Karen
authors.initials: K
authors.lastname: Chan
authors.forename: Rizwan
authors.initials: R
authors.lastname: Ahmed
authors.forename: Vladimir
authors.initials: V
authors.lastname: Tripković
authors.forename: Mårten E
authors.initials: ME
authors.lastname: Björketun