Jayendran Iyer

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

Jayendran is 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. His 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, he has been 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 on VASP. In addition, obtaining strong information from experiments on the reactivity of molybdenum sulfide clusters, he is studying the reaction mechanism of ethylene hydrogenation and building up a strong justification for how stable these clusters are in the zeolite. Along with this, his work also involves the effect of solvents in the reaction environment.

Bernhardt Group

Theoretical and computational chemistry

Key publications

1. Iyer, J., Jalid, F., Khan, T.S. & Haider, M. A. (2022): Tracing the reactivity of single atom alloys for ethanol dehydrogenation using ab initio simulations, Reaction Chemistry and Engineering, 7, 61-75.
2. Kumar, A., Iyer, J., Jalid, F., Ramteke, M., Khan, T.S. & Haider, M. A. (2022): Machine Learning Enabled Screening of Single Atom Alloys: Predicting Reactivity Trend for Ethanol Dehydrogenation, ChemCatChem,14, e202101481.