In-Silico Screening of Novel Catalysts for Sustainable Future
Tuhin Suvra Khan1,2, Fatima Jalid1, Uzma Anjum1, M. Ali Haider1, Thomas Bligaard2
1Department of Chemical Engineering, IIT Delhi, New Delhi-110016
2SUNCAT, SLAC National Accelerator Laboratory, Stanford University, USA, CA 94025
Heterogeneous catalysis is immensely important to modern and future society. It forms the foundation of chemical industry, supplying essential chemicals and commodities for transport, food production, and pharmaceuticals, and is also a cornerstone in current and future energy platforms. If the long-standing dream of an environmentally sustainable energy sector is to be fulfilled, heterogeneous catalysts aiding production, storage, and use of energy from sustainable sources, e.g. sunlight, wind, and biomass, are expected to be essential. New catalysts improving the efficiency of existing chemical processes also contribute in improving future society at large.
Understanding surface science has always been essential for development and improvement of industrial chemical processes, nano-science and nano-technology, in general any process where a solid surface interacts with any surrounding liquid or gas-phase species. Computational approaches, particularly density functional theory (DFT) play an increasingly important role in modern surface science and catalysis. Most of the industrial reactions are operated under high pressure condition and consequently the surface species coverages are also very high under those conditions. Inclusion of coverage dependent adsorption energy into the microkinetic modeling becomes very important for our in-silico search of novel industrial catalysts. An adsorbate-adsorbate interaction model is developed to include the coverage dependency of the adsorption energy in kinetic models to obtain more accurate catalytic rates.
Overall my talk will focus on developing a high throughput metal alloy catalyst screening method for industrially relevant catalytic reactions.
References
1. Tuhin S. Khan, Fatima Jalid, M Ali Haider, Topics in Catalysis, 61, 1820-1831 (2018)
2. Md. Imteyaz Alam, Tuhin S. Khan, M Ali Haider, ACS Sustainable Chemistry & Engineering, 7, 2894-2898 (2019)
3. Tuhin S. Khan, Sarwar Hussain, Uzma Anjum, M Ali Haider, Electrochemica Acta, 281, 654-664 (2018)
4. Fatima Jalid, Tuhin S. Khan, Fasil Qayoom Mir, M Ali Haider, Journal of Catalysis, 353, 265-273 (2017)
5. Hanne Falsig, Juan Shen, Tuhin S. Khan, Wei Guo, Glenn Jones, Sren Dahl, Thomas Bligaard, Topics in Catalysis, 57, 80-88 (2014)
6. Yue Xu, Adam C. Lausche, Shengguang Wang, Tuhin S. Khan, Frank Abild-Pedersen, Felix Studt, Jens K. Nrskov, Thomas Bligaard, New Journal of Physics, 15, 125021 (2013)
7. Adam C. Lausche, Andrew J. Medford, Tuhin S. Khan, Yue Xu, Thomas Bligaard, Frank Abild-Pedersen, Jens K. Nrskov, Felix Studt, Journal of Catalysis, 307, 275-282 (2013)