Thomas Bligaard

Senior Staff Scientist

Deputy Director for Theory, Task leader for method development

My goal is to design materials directly from atomic-scale simulations and to establish the tools and the concepts to systematically carry out this task. I currently focus primarily on the physical and chemical properties of surfaces, heterogeneous catalytic processes, the properties of transition metal alloys, the development of improved methods for sampling entropic contributions, and establishing methods for improving accuracy and error estimation in exchange and correlation functionals for electron density functional theory.

Theory PIs: 


Density functional theory in surface chemistry and catalysis. Jens K. Nørskov, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard. Proceedings of the National Academy of Sciences, 108, 937-943. 2011. Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations. Egill Skúlason, Vladimir Tripkovic, Mårten E. Björketun, Sigrídur Gudmundsdóttir, Gustav Karlberg, Jan Rossmeisl, Thomas Bligaard, Hannes Jónsson, Jens K. Nørskov. The Journal of Physical Chemistry C, 114, 18182-18197. 2010.
Electrochemical chlorine evolution at rutile oxide (110) surfaces. Heine A. Hansen, Isabela C. Man, Felix Studt, Frank Abild-Pedersen, Thomas Bligaard, Jan Rossmeisl. Physical Chemistry Chemical Physics, 12, 283-290. 2010.