Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
- J. Nørskov, J. Rossmeisl, H. Jónsson
- Materials Science, Chemistry
- 22 October 2004
We present a method for calculating the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations. We used that method in combination with…
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
- A. Peterson, F. Abild‐Pedersen, F. Studt, J. Rossmeisl, J. Nørskov
- Chemistry
- 26 August 2010
Density functional theory calculations explain copper's unique ability to convert CO2 into hydrocarbons, which may open up (photo-)electrochemical routes to fuels.
Towards the computational design of solid catalysts.
- J. Nørskov, T. Bligaard, J. Rossmeisl, C. Christensen
- ChemistryNature Chemistry
- 1 April 2009
The first steps towards using computational methods to design new catalysts are reviewed and how, in the future, such methods may be used to engineer the electronic structure of the active surface by changing its composition and structure are discussed.
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts.
- J. Greeley, I. Stephens, J. Nørskov
- Materials ScienceNature Chemistry
- 1 October 2009
A new set of ORR electrocatalysts consisting of Pd or Pt alloyed with early transition metals such as Sc or Y, identified using density functional theory calculations as being the most stable Pt- and Pd-based binary alloys with ORR activity likely to be better than Pt.
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
- I. Man, Hai-Yan Su, J. Rossmeisl
- Materials Science
- 11 July 2011
Trends in electrocatalytic activity of the oxygen evolution reaction (OER) are investigated on the basis of a large database of HO* and HOO* adsorption energies on oxide surfaces. The theoretical…
Electrolysis of water on oxide surfaces
- J. Rossmeisl, Zheng‐Wang Qu, H. Zhu, G. Kroes, J. Nørskov
- Chemistry, Materials Science
- 1 September 2007
Changing the activity of electrocatalysts for oxygen reduction by tuning the surface electronic structure.
- V. Stamenkovic, B. Mun, J. Nørskov
- ChemistryAngewandte Chemie
- 28 April 2006
Pt alloys involving 3d metals are better catalysts than Pt because the electronic structure of the Pt atoms in the surface of these alloys has been modified slightly, and it is shown that electrocatalysts can be designed on the basis of fundamental insight.
A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction.
- E. Skúlason, T. Bligaard, J. Nørskov
- ChemistryPhysical Chemistry, Chemical Physics - PCCP
- 21 January 2012
Density functional theory calculations were used in combination with the computational standard hydrogen electrode to calculate the free energy profile for the reduction of N(2) admolecules and N adatoms on several close-packed and stepped transition metal surfaces in contact with an acidic electrolyte.
Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces.
- F. Abild‐Pedersen, J. Greeley, J. Nørskov
- ChemistryPhysical Review Letters
- 6 July 2007
The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions and it is found that the adsorption energy of any of the molecules considered scales approximately with the adhesion energy of the central, C, N, O, or S atom.
Enabling direct H2O2 production through rational electrocatalyst design.
- Samira Siahrostami, A. Verdaguer-Casadevall, J. Rossmeisl
- ChemistryNature Materials
- 2013
Electrochemical measurements on Pt-Hg nanoparticles show more than an order of magnitude improvement in mass activity, that is, A g(-1) precious metal, for H2O2 production, over the best performing catalysts in the literature.
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