Enabling direct H2O2 production through rational electrocatalyst design

Using density functional theory calculations followed by experimental synthesis and testing, researchers from CAMD and CINF has identified Pt–Hg as a promising candidate for H2O2 production. Electrochemical measurements on Pt–Hg nanoparticles show more than an order of magnitude improvement in mass activity over the best performing catalysts in the literature.

S. Siahrostami1, A. Verdaguer-Casadevall2, M. Karamad1, D. Deiana3, P. Malacrida2, B. Wickman2,4, M. Escudero-Escribano2, E. A. Paoli2, R. Frydendal2, T. W. Hansen3, I. Chorkendorff2, I. Stephens2 and J. Rossmeisl1

NATURE MATERIALS Published online 17 November 2013 

H2O2 is a chemical with a worldwide production of 3 M tons / year, used mainly in the paper and chemical industry. Currently, H2O2 is produced from hydrogen and oxygen via the anthraquinone process, a batch synthesis method conducted in large scale facilities. This implies long transportation times and limits the usability of H2O2.  Instead, it would be more efficient to produce H2O2 at small scale closer to the points of consumption. This should, in principle, be possible by combining electrons, oxygen and protons (obtained from water, for instance) at the cathode of an electrochemical device. In order for this to take place efficiently, an active, stable and selective catalyst material is required at the cathode.

PtHg4(110) surface

Representation of the PtHg4(110) surface

In this work we develop a theoretical framework to discover new catalysts for the oxygen reduction to hydrogen peroxide. We identify an alloy of platinum and mercury (Pt-Hg) as a promising candidate, which we then test experimentally. Measurements on Pt-Hg nanoparticles show an unprecedented combination of activity, selectivity and stability, with a twenty-fold improvement in activity (in A/g precious metal) over the best performing catalysts in the literature.

1Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark
2Center for Individual Nanoparticle Functionality, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark
3Center for Electron Nanoscopy, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark
4Department of Applied Physics, Chalmers University of Technology, 41296 Göteborg, Sweden


Jan Rossmeisl
Niflheim-bruger fra KU
DTU Physics


Ifan Stephens
Associate Professor
DTU Physics
+45 45 25 31 74