Thomas Bligaard

Senior Staff Scientist

Deputy Director for Theory, Task leader for method development
Phone: 
650-926-2716

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: 

Publications

Using microkinetic analysis to search for novel anhydrous formaldehyde production catalysts. Han-Jung Li, Adam C. Lausche, Andrew A. Peterson, Heine A. Hansen, Felix Studt, Thomas Bligaard. Surface Science, 641, 105-111. 2015. A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals. Jess Wellendorff, Trent L. Silbaugh, Delfina Garcia-Pintos, Jens K. Nørskov, Thomas Bligaard, Felix Studt, Charles T. Campbell. Surface Science, 640, 36-44. 2015.
From the Sabatier Principle to a Predictive Theory of Transition Metal Heterogeneous Catalysis. Andrew J. Medford, Aleksandra Vojvodic, Johannes Voss, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard, Anders Nilsson, Jens K. Nørskov. Journal of Cataysis, 328, 36-42. 2015. CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends. Andrew J. Medford, Chuan Shi, Max J. Hoffmann, Adam C. Lausche, Sean R. Fitzgibbon, Thomas Bligaard, Jens K. Nørskov. Catalysis Letters, 145, 794-807. 2015.
Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution. Rasmus K.B. Karlsson, Heine A. Hansen, Thomas Bligaard, Ann Cornell, Lars G.M. Pettersson. Electrochimica Acta, 146, 733-740. 2014. Nickel-silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte. Maureen H. Tang, Christopher Hahn, Aidan J. Klobuchar, Jia Wei Desmond Ng, Jess Wellendorff, Thomas Bligaard, Thomas F. Jaramillo. Physical Chemistry Chemical Physics, 16, 19250-19257. 2014.
Assessing the reliability of calculated catalytic ammonia synthesis rates. Andrew J. Medford, Jess Wellendorff, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Karsten W. Jacobsen, Thomas Bligaard, Jens K. Nørskov. Science, 345, 197-200. 2014. Exploring the limits: A low-pressure, low-temperature Haber-Bosch process. Aleksandra Vojvodic, Andrew James Medford, Felix Studt, Frank Abild-Pedersen, Tuhin Suvra Khan, Thomas Bligaard, Jens K. Nørskov. Chemical Physics Letters, 598, 108-112. 2014.
mBEEF: An accurate semi-local Bayesian error estimation density functional. Jess Wellendorff, Keld T. Lundgaard, Karsten W. Jacobsen, Thomas Bligaard. The Journal of Chemical Physics, 140, 144107-. 2014. The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study. Vladimir Tripković, Isotta Cerri, Thomas Bligaard, Jan Rossmeisl. Catalysis Letters, 144, 380-388. 2014.