Thomas Bligaard

Research interests

Publications

• GPAW: An open Python package for electronic structure calculations

  The Journal of Chemical Physics · 2024 · https://doi.org/10.1063/5.0182685

• Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production

  Journal of the American Chemical Society · 2016 · https://doi.org/10.1021/jacs.5b12087

• Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities

  ACS Catalysis · 2016 · https://doi.org/10.1021/acscatal.6b00183

• From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

  Journal of Catalysis · 2015 · https://doi.org/10.1016/j.jcat.2014.12.033

• Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

  Physical Review B · 2012 · https://doi.org/10.1103/physrevb.85.235149

• A theoretical evaluation of possible transition metal electro-catalysts for N 2 reduction

  Physical Chemistry Chemical Physics · 2011 · https://doi.org/10.1039/c1cp22271f

• Density functional theory in surface chemistry and catalysis

  Proceedings of the National Academy of Sciences · 2011 · https://doi.org/10.1073/pnas.1006652108

• Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

  The Journal of Physical Chemistry C · 2010 · https://doi.org/10.1021/jp1048887

• Towards the computational design of solid catalysts

  Nature Chemistry · 2009 · https://doi.org/10.1038/nchem.121

• Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces

  Physical Review Letters · 2007 · 10.1103/physrevlett.99.016105

• Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode

  Physical Chemistry Chemical Physics · 2007 · https://doi.org/10.1039/b700099e

• Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations

  The Journal of Physical Chemistry B · 2006 · https://doi.org/10.1021/jp056982h

• The electronic structure effect in heterogeneous catalysis

  Catalysis Letters · 2005 · https://doi.org/10.1007/s10562-004-3434-9

• Trends in the Exchange Current for Hydrogen Evolution

  Journal of The Electrochemical Society · 2005 · https://doi.org/10.1149/1.1856988

• The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis

  Journal of Catalysis · 2004 · 10.1016/j.jcat.2004.02.034

• Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode

  The Journal of Physical Chemistry B · 2004 · https://doi.org/10.1021/jp047349j

Current projects

No projects listed.