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Rational design of single atom alloys, bimetallic alloys and clusters using computational methods

I am currently working on a joint Ph.D. thesis with Prof. M. Ali Haider, Indian Institute of Technology Delhi and Prof. Debra Bernhardt, University of Queensland. My research involves using computational chemistry tools such as density functional theory, molecular dynamics and machine learning to simulate and understand the effect of single atom active centers, solvent environment and zeolite confinement on the making or breaking of C-H, C-O and O-H bonds. For this, I am exploring various single atom alloys for ethanol dehydrogenation, i.e., to observe a competition between C-H and O-H bond cleavage using quantum calculations. In addition, obtaining strong information from experiments on the reactivity of molybdenum sulfide clusters, I am studying the reaction mechanism of ethylene hydrogenation and building up a strong justification for how stable these clusters are in the zeolite. With higher active metal composition in PdCu bimetallic alloy, the arrangement of metals becomes a prime focus. So, I am studying C-C coupling on such catalyst combination used in electrochemical environment.