Charlie Tsai

Graduate Student

My research interests mainly involve:

  • Studying non-precious catalysts for electrochemical hydrogen evolution, ammonia synthesis, CO2 reduction as well as thermochemical alcohol synthesis and methane activation.
  • Developing approximate physical models for predicting the energetics and kinetics of catalytic reactions.
  • Using supervised machine learning methods for the high-throughput screening of catalytic materials such as metal alloys

I have also created a web interface for searching and visualizing catalytic data here.


Electrochemical generation of sulfur vacancies in the basal plane of MoS2 for hydrogen evolution. Charlie Tsai, Hong Li, Sangwook Park, Joonsuk Park, Hyun Soo Han, Jens K. Nørskov, Xiaolin Zheng, Frank Abild-Pedersen . Nature Communications . 2017. Scaling Relations for Adsorption Energies on Doped Molybdenum Phosphide Surfaces. Meredith Fields, Charlie Tsai, Leanne D. Chen, Frank Abild-Pedersen, Jens K. Nørskov, Karen Chan . ACS Catalysis , 7 , 2528- 2534 . 2017.
Mechanistic insights into heterogeneous methane activation. Allegra A. Latimer, Hassan Aljama, Arvin Kakekhani, Jong Suk Yoo, Ambarish Kulkarni, Charlie Tsai, Max Garcia-Melchor, Frank Abild-Pedersen, Jens K. Nørskov . Physical Chemistry Chemical Physics , 19 , 3575- 3581 . 2017. Understanding trends in C–H bond activation in heterogeneous catalysis. Allegra A. Latimer, Ambarish R. Kulkarni, Hassan Aljama, Joseph H. Montoya, Jong Suk Yoo, Charlie Tsai, Frank Abild-Pedersen, Felix Studt, Jens K. Nørskov . Nature Materials , 16 , 225- 229 . 2017.
Direct and continuous strain control of catalysts with tunable battery electrode materials. Haotian Wang, Shicheng Xu, Charlie Tsai, Yuzhang Li, Chong Liu, Jie Zhao, Yayuan Liu, Hongyuan Yuan, Frank Abild-Pedersen, Fritz B. Prinz, Jens K. Nørskov, Yi Cui . Science , 354 , 1031- 1036 . 2016. Two-Dimensional Materials as Catalysts for Energy Conversion. Samira Siahrostami, Charlie Tsai, Mohammadreza Karamad, Ralph Koitz, Max García-Melchor, Michal Bajdich, Aleksandra Vojvodic, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt . Catalysis Letters , 46 , 1917- 1921 . 2016.
How Doped MoS2 Breaks Transition-Metal Scaling Relations for CO2 Electrochemical Reduction. Xin Hong, Karen Chan, Charlie Tsai, Jens K. Nørskov . ACS Catalysis , 6 , 4428- 4437 . 2016. Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning. Z. W. Ulissi, A. R. Singh, C. Tsai, J. K. Nørskov . Journal of Physical Chemistry Letters , 7 , 3931- . 2016.
Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening. C. Tsai, K. Lee, J. S. Yo, X. Liu, H. Aljama, L. D. Chen, C. F. Dickens, T. S. Geisler, C. J. Guido, T. M. Joseph, C. S. Kirk, A. A. Latimer, B. Loong, R. J. McCarty, J. H. Montoya, L. Power, A. R. Singh, J. J. Willis, M. M. Winterkorn, M. Yuan, Z. Zhao, J. Wilcox, J. K. Nørskov . Catalysis Letter , 146 , 718- . 2016. Chemical and Phase Evolution of Amorphous Molybdenum Sulfide Catalysts for Electrochemical Hydrogen Production. Sang Chul Lee, Jesse D. Benck, Charlie Tsai, Joonsuk Park, Ai Leen Koh, Frank Abild-Pedersen, Thomas F. Jaramillo, Robert Sinclair . ACS Catalysis , 10 , 624- 632 . 2016.