Tuhin S. Khan

Former Post Doctoral Researcher, Technical University of Denmark

I have focused on important issues in the field of catalysis research, namely, the development of generic tools for the in silico screening of new catalysts. I studied two environmental catalysis processes of immense importance: NH3 oxidation and hydrogen assisted selective catalytic reduction of NOx using NH3. I have developed models for including the adsorbate-adsorbate interactions for both single site and multi-site surfaces to study the effect of incorporating adsorbate-adsorbate interactions in prediction of catalytic rates. I also have worked on the method for obtaining the shape of the nanoparticles under reaction condition by combining the microkinetic modeling with the Wulff construction. The developed methods and mechanisms in this thesis give a better understanding of current catalysts and give guidence in the development of highly reactive, selective and stable future industrial and environmental catalysts.


On the role of the surface oxygen species during A-H (A = C, N, O) bond activation: a density functional theory study. Jongsuk Yoo, Tuhin S. Khan, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. Chemical Communications, 51, 2621-2624. 2015. 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.
On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets. Hanne Falsig, Juan Shen, Tuhin Suvra Khan, Wei Guo, Glenn Jones, Søren Dahl, Thomas Bligaard. Topics in Catalysis, 57, 80-88. 2014. In silico search for novel methane steam reforming catalysts. Yue Xu, Adam C Lausche, Shengguang Wang, Tuhin S Khan, Frank Abild-Pedersen, Felix Studt, Jens K Nørskov, Thomas Bligaard. New Journal of Physics, 15, 125021-. 2013.
On the effect of coverage-dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces. Adam C. Lausche, Andrew J. Medford, Tuhin S. Khan, Yue Xu, Thomas Bligaard, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt . Journal of Catalysis, 307, 275-282. 2013. Sulfur poisoning and regeneration of the Ag/?-Al2O3 catalyst for H2-assisted SCR of NOx by ammonia. Dmitry E. Doronkin, Tuhin Suvra Khan, Thomas Bligaard, Sebastian Fogel, Pär Gabrielsson, Søren Dahl. Applied Catalysis B: Environmental, 117-118, 49-58. 2012.
Study of the "Fast SCR"-like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3. Dmitry E. Doronkin, Sebastian Fogel, Stefanie Tamm, Louise Olsson, Tuhin Suvra Khan, Thomas Bligaard, Pär Gabrielsson, Søren Dahl. Applied Catalysis B: Environmental, 113-114, 228-236. 2012.