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

To address surface reaction network complexity using scaling relations machine learning and DFT calculations. Zachary W. Ulissi, Andrew J. Medford, Thomas Bligaard, Jens K. Nørskov . Nature Communications mBEEF-vdW: Robust fitting of error estimation density functionals. Keld T Lundgaard, Jess Wellendorff, Johannes Voss, Karsten W Jacobsen, Thomas Bligaard . Physical Review B , 93 , 235162- . 2016.
Framework for Scalable Adsorbate–Adsorbate Interaction Models. Max J. Hoffmann, Andrew Medford, Thomas Bligaard . The Journal of Physical Chemistry C , 120 , 13087- 13094 . 2016. Virtual Special Issue on Catalysis at the U.S. Department of Energy’s National Laboratories. Marek Pruski, Aaron D. Sadow, Igor I. Slowing, Christopher L. Marshall, Peter Stair, Jose Rodriguez, Alex Harris, Gabor A. Somorjai , Juergen Biener , Christopher Matranga , Congjun Wang, Joshua A. Schaidle , Daniel A. Ruddy, Gregg T. Beckham, Todd Deutsch, Shaun M. Alia , Chaitanya Narula, Steve Overbury, Todd Toops, R. Morris Bullock, Charles H. F. Peden, Yong Wang, Mark D. Allendorf, Jens Nørskov , Thomas Bligaard . ACS Catalysis , 6 , 3227- 3235 . 2016.
Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities. Thomas Bligaard, R. Morris Bullock, Charles T. Campbell, Jingguang G. Chen, Bruce C. Gates, Raymond J. Gorteg, Christopher W. Jones, William D. Jones, John R. Kitchin, Susannah L. Scott . ACS Catalysis , 6 , 2590- 2602 . 2016. Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production. Nuoya Yang, Andrew J. Medford, Xinyan Liu, Felix Studt, Thomas Bligaard, Stacey F. Bent, Jens K. Nørskov . Journal of the American Chemical Society , 138 , 3705- 3714 . 2016.
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.
Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels. Thomas S. Jauho, Thomas Olsen, Thomas Bligaard, Kristian S. Thygesen . Physical Review B , 92 , 115140- . 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.