Education

• Ph.D., Bharathidasan University, India, 1998
• M.S., Bharathidasan University, India, 1992
• B.S., Madurai Kamaraj University, India, 1990

Research

Our research focuses on developing non-precious metal catalysts based on earth-abundant elements for energy conversion and chemical production using multiscale computational strategies. Our goal is to obtain molecular-level understanding of these complex chemical reactions and identify the active sites on metal oxides, carbides, nitrides, as well as at metal/oxide interfaces which can guide the experimental design of improved heterogeneous catalysts that are sustainable and environmentally friendly.

Our multiscale computational research approach involves state-of-the-art density functional theory (DFT) calculations to understand the reaction mechanism on model catalyst surfaces and interfaces, microkinetic reactor modeling under experimental reaction conditions to determine activity and selectivity descriptors, and systematic correlation of computational models with experimental data to identify specific active sites for various (electro-) chemical reactions relevant for biomass conversion, plastics upcycling, and electrochemical oxidation of fuels.

Selected Publications

• “Reactor evaluation and active site identification of molybdenum carbide powder catalyst for the hydrodeoxygenation of glycerol", Ammal, S.C., Albarracin-Suazo, S.C., Lin, Z., Chen, J.G., Pagan-Torres, Y.J., Heyden, A. Catal. B: Environ. 378, 125607 (2025). https://doi.org/10.1016/j.apcatb.2025.125607
• “First principles material screening and trend discovery for the development of perovskite electrolytes for proton-conducting solid oxide fuel cells”, Szaro, N.A., Ammal, S. C., Chen, F., Heyden, A. Power Sources 603, 234411 (2024). https://doi.org/10.1016/j.jpowsour.2024.234411
• “Ultrasmall amorphous zirconia nanoparticles catalyze polyolefin hydrogenolysis”, Chen S., Tennakoon A., You K., Paterson A.L., Yappert R., Alayoglu S., Fang L., Wu X., Zhao T., Lapak M.P., Saravanan M., Hackler R.A., Wang Y., Qi L., Delferro M., Li T., Lee B., Peters B., Poeppelmeier K.R., Ammal S.C., Bowers C.R., Perras F.A., Heyden A., Sadow A.D., Huang W. Nature Catal.6, 161-173 (2023). https://doi.org/10.1038/s41929-023-00910-x
• "Unraveling unique surface chemistry of transition metal nitrides in controlling selective C-O bond scission pathways of glycerol", Lin, Z., Ammal, S. C., Denny, S. R., Rykov, S. A., You, K., Heyden, A., Chen, J. G. Am. Chem. Soc. Au2, 2, 367-379 (2022). https://doi.org/10.1021/jacsau.1c00403
• “Understanding the Nature and Activity of Supported Platinum Catalysts for the Water-Gas Shift Reaction: From Metallic Nanoclusters to Alkali-Stabilized Single Atom Cations”, Ammal, S. C., Heyden, A. ACS Catal.9, 7721-7740 (2019). https://doi.org/10.1021/acscatal.9b01560