Salman Ahmad Khan

Assistant Professor

  • Email

    salman[AT]iitk.ac.in

  • Office Phone No.

    +91-512-679-2530 (Office)

  • Office

    610, ESB-III (Office)
    611, ESB-III (Lab)

  • Group Home Page IRINS Profile

Research Interest

  • Quenched disordered catalysts (amorphous catalysts and high-entropy alloys)
  • Dynamically disordered catalysts (sub-nanometer metal clusters)
  • Reaction rate theory
  • Rare events simulation methods
  • Scientific machine learning

Education

  • B.Tech, IIT Kanpur (2015)
  • M.Tech, IIT Kanpur (2016)
  • Ph.D, UC Santa Barbara (2021)
  • Post-Doctoral Researcher, Delaware Energy Institute, University of Delaware, Newark, DE, USA. (September 2021-2024)

Research Overview

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.

Awards

  • Energy and Fuels Division (ENFL) Future Investigator Spotlight ACS Fall, 2023.
  • Academic Excellence Award, IIT Kanpur, 2013-14 and 2015-16.

Publications

  • George Yan, Salman A Khan, Dionisios G Vlachos, Charge Transfer Drives Hydrogen Adsorption, Spillover, and Hydroxylation at the Pt/γ-Al2O3 Interface, ACS Catalysis, 14, 13579−13590 (2024).
  • Rajan Kumar, Ablokit Joshi, Salman A Khan, Shikhar Misra, Automated extraction of synthesis parameters of pulsed laser-deposited materials from scientific literature, Digital Discovery, 3, 3, 944-953 (2024).
  • Salman A Khan, Stavros Caratzoulas, Dionisios G Vlachos, Catalyst Cluster-Induced Support Restructuring, The Journal of Physical Chemistry C, 127, 45, 22277-22286 (2023).
  • Armin Shayesteh Zadeh, Salman A Khan, Craig Vandervelden, Baron Peters, Site-Averaged Ab Initio Kinetics: Importance Learning for Multistep Reactions on Amorphous Supports, Journal of Chemical Theory and Computation, 19, 10, 2873-2886 (2023).
  • Salman A Khan, Sahan M Godahewa, Pubudu N Wimalasiri, Ward H Thompson, Susannah L Scott, Baron Peters, Modeling the Structural Heterogeneity of Vicinal Silanols and Its Effects on TiCl4 Grafting onto Amorphous Silica, Chemistry of Materials, 34, 9, 3920-3930 (2022).
  • Craig A Vandervelden, Salman A Khan, Baron Peters, Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst, The Journal of Chemical Physics, 153, 244120 (2020).
  • Salman A Khan, Bradley M Dickson, Baron Peters, How fluxional reactants limit the accuracy/efficiency of infrequent metadynamics, The Journal of Chemical Physics, 153, 054125 (2020).
  • Craig A Vandervelden, Salman A Khan, Susannah L Scott, Baron Peters, Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm, Reaction Chemistry & Engineering, 5, 1, 77-86 (2020).
  • Salman A Khan, Craig A Vandervelden, Susannah L Scott, Baron Peters, Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populations via kernel regression, Reaction Chemistry & Engineering, 5, 1, 66-76 (2020).