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Kasun Gunasooriya

Kasun Gunasooriya

G. T. Kasun Kalhara Gunasooriya

Assistant Professor

Phone: +1 (405) 325-3518
Office: Sarkeys Energy Center, T-311
Google Scholar

Ph.D. Chemical Engineering, 2019
Ghent University, Belgium
M.Eng. Chemical and Biomolecular Engineering, 2014
National University of Singapore (NUS), Singapore
B.Eng. Chemical and Biomolecular Engineering, 2011
Minor in Nanoscience
National University of Singapore (NUS), Singapore


Research Focus

  • Computational Catalysis
  • Kinetic Modeling
  • High-throughput (HT) Computations
  • Machine Learning
  • Material Design and Discovery for Sustainable Energy Applications (Water Electrolyzers, Fuel Cells, CO2 conversion to useful products, Ammonia production, etc)

Experience and Awards

  • Postdoctoral Research Fellow, Technical University of Denmark
    Denmark 2019-2022
  • Research Engineer, National University of Singapore
    Singapore 2012-2014


Uncertainty over the future security of our energy is a major concern with a rising global population, increasing energy demands, and impending climate change. The discovery and consumption of massive quantities of carbon-based energy sources such as fossil fuels (coal, oil, natural gas) have contributed to our modern high standard of living, but, unfortunately at the expense of the climate due to CO₂ emissions. However, a drastic change away from a carbon-based society is not expected in the near future.

Therefore, to overcome the aforementioned challenges;
(1) in the short-term: a constant strive for higher yields, increased selectivity, and improved energy efficiency for existing processes in the chemical industry, as well as the development of innovative new selective processes
(2) in the long-term: a transition to a society based on CO₂-neutral sustainable energy resources (solar, wind, and hydroelectric) is essential for the sustainability of modern civilization.

This will require immense scientific and technological developments in processes that transform low carbon feedstocks (CO2 and CH4) into fuels and chemicals, and renewable energy capture, storage, and conversion devices. These processes and devices rely strongly on catalytic materials in order to attain the required performance involved in their operation. However, today’s catalytic materials are inadequate. Therefore, the grand challenge is to design and discover advanced catalytic materials that satisfy activity, selectivity, and stability, and are based on Earth-abundant and non-critical elements to achieve a sustainable energy future.

The overarching goal of Gunasooriya Lab is to develop innovative strategies to produce renewable energy, fuels, and chemicals by the computational design of efficient thermo- and electro-catalytic processes. To achieve this, we combine our expertise in the fields of computational catalysis, kinetic modeling, and machine learning, with a special focus on underpinning structure-property relationships of advanced catalytic materials to accelerate materials discovery and establish catalyst design principles. For more information, please visit our lab website (

  1. Water electrolysis, A.J. Shih, M.C.O. Monteiro, F. Dattila, D. Pavesi, M. Philips, A.H.M. da Silva, R.E. Vos, K. Ojha, S. Park, O. van der Heijden, G. Marcandalli, A. Goyal, M. Villalba, X. Chen, G.T.K.K. Gunasooriya*, I. McCrum*, R. Mom*, N. López*, M. T. M. Koper*, Nature Reviews Methods Primers, 2022, 2, 84. link
  2. First-Row Transition Metal Antimonates for the Oxygen Reduction Reaction, G.T.K.K. Gunasooriya, M.E. Kreider, Y. Liu, J.A.Z. Zeledón, Z. Wang, E. Valle, A-C. Yang, A. Gallo, R. Sinclair, M.B. Stevens, T.F. Jaramillo, J.K. Nørskov, ACS Nano, 2022, 16, 4, 6334–6348 link
  3. Engineering metal-metal oxide surfaces for high-performance oxygen reduction on Ag-Mn electrocatalysts, J.A.Z. Zeledón, G.T.K.K. Gunasooriya, G.A. Kamat, M.E. Kreider, M. Ben-Naim, M.A. Hubert, J.E.A. Avilés Acosta, J.K. Nørskov, M.B. Stevens, T.F. Jaramillo, Energy & Environmental Science, 2022, 15, 1611-1629 link
  4. Acid anion electrolyte effects on platinum for oxygen and hydrogen electrocatalysis, G.A. Kamat, J.A.Z. Zeledón, G.T.K.K. Gunasooriya, S.M. Dull, J.T. Perryman, J.K. Nørskov, M.B. Stevens, T.F. Jaramillo, Communications Chemistry, 2022, 5, 20 link
  5. Probing the Effects of Acid Electrolyte Anions on Electrocatalyst Activity and Selectivity for the Oxygen Reduction Reaction, J.A.Z. Zeledón, G.A. Kamat, G.T.K.K. Gunasooriya, J.K. Nørskov, M.B. Stevens, T.F. Jaramillo, ChemElectroChem, 2021, 8, 2467-2478. link
  6. Analysis of Limitations in the Oxygen Reduction Activity of Transition Metal Oxide Surfaces, H. Li, S. Kelly, D. Guevarra, Z. Wang, Y. Wang, J.A. Haber, M. Anand, G.T.K.K. Gunasooriya, C.S. Abraham, S. Vijay, J.M. Gregoire, J.K. Nørskov, Nature Catalysis, 2021, 4, 463–468 link
  7. Tuning the Electronic Structure of Ag-Pd Alloys to Enhance Performance for Alkaline Oxygen Reduction, J.A.Z. Zeledón, M.B. Stevens, G.T.K.K. Gunasooriya, A. Gallo, A.T. Landers, M.E. Kreider, C. Hahn, J.K. Nørskov, T.F. Jaramillo, Nature Communications, 2021, 12, 620. link
  8. Analysis of Acid−Stable and Active Oxides for the Oxygen Evolution Reaction, G.T.K.K. Gunasooriya, J.K. Nørskov, ACS Energy Letters, 2020, 5, 3778−3787 link
  9. Operando Computational Catalysis: Shape, Structure, and Coverage under Reaction Conditions, J.E. De Vrieze, G.T.K.K. Gunasooriya, J.W. Thybaut, M. Saeys, Current Opinion in Chemical Engineering, 2019, 23, 85–91 link
  10. Key role of surface hydroxyl groups in C−O activation during Fischer-Tropsch synthesis, G.T.K.K. Gunasooriya, A.P. van Bavel, H.P.C.E. Kuipers, M. Saeys, ACS Catalysis, 2016, 6, 6, 3660-3664. link
  1. G.T.K.K. Gunasooriya, M. Saeys, Support Effects on Catalytic Performance through Charge Transfer, Nanotechnology in Catalysis: Applications in the Chemical Industry, Energy Development, and Environment Protection, Sels, B.; Van de Voorde, M., Eds. Wiley–VCH: 2016; Vol. 1. link