+91-512-259-7629
+91-512-259-7629
Assistant Professor
salman[AT]iitk.ac.in
+91-512-679-2530 (Office)
610, ESB-III (Office)
611, ESB-III (Lab)
Catalysis lies at the core of addressing pressing sustainability challenges including energy efficiency, water treatment, climate change, waste management, and pollution. The development of new catalysts to tackle these challenges is paramount. Traditionally, the process of discovering new catalysts has relied on time and resource heavy trial-and-error experimentation. In the last few decades, ab initio computational methods have helped make tremendous advances in understanding fundamental catalysis phenomena and discovering new catalysts. However, most of these advances have been limited to ordered catalysts like metal/metal-oxide crystals and zeolites. Several complex tailor-made catalysts are being developed to address energy and sustainability challenges in hydrocarbon feedstock conversion, electrocatalysis, polymerization etc. These catalysts often exhibit space- and time-dependent site-ensembles instead of well-ordered sites. For instance, some of these catalysts have a distribution of catalytic site environments, like nanoparticles, amorphous catalysts, high-entropy alloys, etc. Some have fluctuating sites like sub-nanometer clusters, where the active-site structure changes during reaction. The effect of complex feedstocks like large polymers with multiple binding modes and the role of solvents is also being investigated.
Existing computational tools developed for ordered catalysts cannot be applied to model site ensembles. This has hindered our understanding of these catalysts, and as a result, we do not have general design principles and tools to discover new catalysts.
Our group develops methods to model complex catalysts with space- and time-dependent site-ensembles, including amorphous catalysts, nanoparticles, fluctuating sub-nanometer metal clusters, and high-entropy alloys. Our vision is to contribute to a fundamental understanding of these complex catalysts, ultimately leading to the formulation of general design principles and tools for catalyst discovery.
Several method development efforts in our group can also be applied to fields beyond catalysis, such as the characterization of disordered materials and the development of simulation tools for large-scale interfacial systems.