Publications | Center for Interface Science and Catalysis

Construction of New Electronic Density Functionals with Error Estimation Through Fitting. Topics in Catalysis, Vivian Petzold, Thomas Bligaard, Karsten W. Jacobsen. (2012)

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation. Physical Review B, Jess Wellendorff, Keld T. Lundgaard, Andreas Møgelhøj, Vivien Petzold, David D. Landis, Jens K. Nørskov, Thomas Bligaard, Karsten W. Jacobsen. (2012)

Sulfur poisoning and regeneration of the Ag/?-Al2O3 catalyst for H2-assisted SCR of NOx by ammonia. Applied Catalysis B: Environmental, Dmitry E. Doronkin, Tuhin Suvra Khan, Thomas Bligaard, Sebastian Fogel, Pär Gabrielsson, Søren Dahl. (2012)

Study of the "Fast SCR"-like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3. Applied Catalysis B: Environmental, Dmitry E. Doronkin, Sebastian Fogel, Stefanie Tamm, Louise Olsson, Tuhin Suvra Khan, Thomas Bligaard, Pär Gabrielsson, Søren Dahl. (2012)

Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes. ChemCatChem, Vladimir Tripković, Frank Abild-Pedersen, Felix Studt, Isotta Cerri, Tetsuo Nagami, Thomas Bligaard, Jan Rossmeisl. (2012)

A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction. Physical Chemistry Chemical Physics, Egill Skúlason, Thomas Bligaard, Sigrídur Gudmundsdóttir, Felix Studt, Jan Rossmeisl, Frank Abild-Pedersen, Tejs Vegge, Hannes Jónssonac, Jens K. Nørskov. (2012)

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis. Angewandte Chemie, Jens S. Hummelshøj, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard, Jens K. Nørskov. (2011)

Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces. Chemical Engineering Science, Glenn Jones, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov, Thomas Bligaard. (2011)

Universal transition state scaling relations for (de)hydrogenation over transition metals. Physical Chemistry Chemical Physics, Shenguang Wang, Vivien Petzold, Vladimir Tripkovic, Jesper Kleis, Jakob G. Howalt, Egill Skúlason, Eva M. Fernández, Britt Hvolbæk, Glenn Jones, Anja Toftelund, Hanne Falsig, Mårten Björketun, Felix Studt, Frank Abild-Pedersen, Jan Rossmeisl, Jens K. Nørskov, Thomas Bligaard. (2011)

On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals. Topics in Catalysis, Jess Wellendorff, Thomas Bligaard. (2011)

Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions. Catalysis Letters, Shenguang Wang, Burcin Temel, Juan A. Shen, Glenn Jones, Lars C. Grabow, Felix Studt, Thomas Bligaard, Frank Abild-Pedersen, Jens K. Nørskov. (2011)

Density functional theory in surface chemistry and catalysis. Proceedings of the National Academy of Sciences, Jens K. Nørskov, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard. (2011)

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations. The Journal of Physical Chemistry C, Egill Skúlason, Vladimir Tripkovic, Mårten E. Björketun, Sigrídur Gudmundsdóttir, Gustav Karlberg, Jan Rossmeisl, Thomas Bligaard, Hannes Jónsson, Jens K. Nørskov. (2010)