Research Projects

AICHE 2022 presentations

NameTitleYearDateTime (MST)Link to abstract
Sopuruchukwu EzenwaKinetic Assessments of the Influence of Active Site Distribution in Brønsted Acid Zeolites on Toluene Methylation Catalysis5th year PhDSunday, November 134:06 PM Talk | Link to absract
Zuhal CakirFirst-Principles Analysis of the Ammonia Decomposition Reaction on High Entropy Alloycatalysts3rd year PhDWednesday, November 162:36 PM Talk | Link to absract
Anik BiswasFirst Principles Analysis of Oxidative Dehydrogenation of Ethane on Iron Sulfide Catalysts Using Sulfur As a Soft Oxidant3rd year PhDFriday, November 181:42 PM Talk | Link to absract
Alex Von GuntenFirst-Principles Modeling of Discharge Product Surface Thermodynamics in Na-O2 Batteries3rd year PhDTuesday, November 154:06 PM Talk | Link to absract
Kaustubh SawantUniversal Properties of Metal-Supported Oxide Films from Scaling Relationships: Elucidation of Strong Metal Support Interactions.5th year PhDThursday, November 179:10 AM Talk | Link to absract
Kaustubh SawantStability of Metal Oxides on Metal Nanoparticles and Its Impact on Oxygen Reduction Reaction.5th year PhDThursday, November 171:06 PM Talk | Link to absract
Ankita MorankarIn-Situ Structure Dependent Water Oxidation Activity on Iridium Oxide Single Crystal Surfaces5th year PhDWednesday, November 161:06 PM Talk | Link to absract
Ankita MorankarDetermining Solvation Energies for Aqueous-Phase Reaction Adsorbates Using Ab-Initio Molecular Dynamic Simulations5th year PhDWednesday, November 161:55 PM Talk | Link to absract
Ankita MorankarInterfacial Potential, Coverage and Solvation Effects on the in-Situ Structure, Stability and Activity of Fe-N-C Catalysts during ORR5th year PhDThursday, November 1712:48 PM Talk | Link to absract
Ankita MorankarDetermining Effects of Interfacial Potential, pH and High Coverages on in-Situ Structure and Kinetics for CO2 Reduction on Cu(100)5th year PhDThursday, November 174:46 PM Talk | Link to absract
Songhyun LeeEvolution of Framework Al Arrangements in CHA Zeolites during Crystallization in the Presence of Organic and Inorganic Structure-Directing AgentsPost DocTuesday, November 1510:06 AM Talk | Link to absract
Christopher RussellInfluence of Bifunctional PtZn/SiO2 and H-ZSM-5 on the Rates and Selectivity of Propene Aromatization5th year PhDSunday, November 131:00 PM Poster | Link to absract
Besides the virtual presentations, we have recorded virtual lab tours showcasing the equipment and capabilities present in our department. These videos can be found at the link below:

Virtual Lab Tours

Current Research Directions *Sorted alphabetically

Research projects in the Purdue Catalysis Center are focused on understanding both the fundamentals and applications of catalysis. Most research projects are highly collaborative, leveraging both the expertise within the PCC and the complementary expertise found in other academic, national lab, and industrial organizations through external collaborations. A partial list of current projects being researched in the PCC can be found below.

1. CISTAR: NSF Center for InNovemberative and Strategic Transformation of Alkane Resources

Project description:

The goal of this engineering research center (ERC) is to create a transformative engineered system to convert light hydrocarbons from shale resources to chemicals and transportation fuels in smaller, modular, local, and highly networked processing plants. For more details, click here to visit the center website

2. Data Science-Driven Discovery of Multimetallic Oxygen-Cycle Electrocatalysts

Project description:

Combine material informatics with rigorous first principles analyses and molecular-level characterization to probe the catalyst structure and reactivity of Novemberel multimetallic high-entropy alloys (HEA). The effort involves identification of in-situ mechanisms for degradation and transformation of catalysts with highly complex catalytic structures, and the impact of these transformations on catalytic activity. These techniques are researched with application to energy-critical oxygen cycle electrocatalytic reactions, including oxygen reduction (ORR) and oxygen evolution (OER) reactions.

Principal investigators: Publications:

3. Design of Selective Oxidation Catalysts using Transition Metal Zeolites (top)

Project description:

Zeolites exchanged with transition metals, such as copper and iron, are known to catalyze a range of oxidation reactions, including partial methane oxidation. The transition metal active site complexes that are formed depend on zeolite structural properties such as Al density and proximity, as well as the conditions used for metal exchange and subsequent gas-phase activation treatments. This research combines synthetic manipulation of zeolitic materials, experimental characterization to probe the metal active sites involved in selective oxidation reactions, and theoretical calculations to corroborate and connect with experimental findings.

Principal investigators: Publications:

4. Electrochemical Applications of Ruddlesden-Popper Oxides (top)

Project description:

Ruddlesden-Popper (RP) oxides are a class of highly tunable mixed metal oxides, which are of the general formula An+1BnO3n+1 (n = 1, 2, 3… ; A = rare earth/alkaline earth; B = transition metal). This tunability has been effectively leveraged to discover new catalysts for oxygen electrochemistries, such as, oxygen reduction and evolution reactions taking place in fuel cells and Li-air batteries. The goal of this work is to implement coupled theory-experiment effort to understand the electronic structure to fundamentally understand the underlying principles and develop structure-property relationships which will aid in catalysts discovery with aim of further reducing the charging overpotentials in Li-air batteries.

Principal investigators: Publications:

5. Low-temperature Automotive NOx Abatement using Pd-zeolites (top)

Project description:

Government-regulated standards for NOx emissions from mobile sources continue to challenge on-board catalytic converter technologies to operate over a wider range of temperatures, specifically during initial cold-start or low-load operation where exhaust temperatures are below efficient operating windows for currently deployed technologies. Pd-exchanged zeolites have emerged as promising candidates that passively adsorb NOx (PNA) at low temperatures and desorb these compounds at temperatures compatible with downstream catalytic converters. This project focuses on how to design zeolite material properties to influence the types and amounts of Pd sites for PNA under realistic automotive conditions.

Principal investigators:

6. Multiscale Design of Active Sites and Crystal Morphology in Zeolites for Precise Catalytic Transformations (top)

Project description:

Bronsted acidic zeolites are remarkably diverse in structure and composition, beyond shape selective phenomena that are dictated by their framework topology. Manipulation of synthetic conditions and precursors allows for the modification of these catalysts with site-level and atomic-level precision. This project aims to build synthesis-structure-function relations to describe and predict such site and atomic level properties, by combining experimental synthesis and characterization with computational modeling of interactions between zeolite frameworks and the structure-directing agents used to crystallize them. These model materials are used to interrogate the role of acid and metal site distribution on catalytic reactions of academic and industrial interest.

Principal investigators: Publications:

7. NOx Selective Catalytic Reduction for Automotive Exhaust Applications (top)

Project description:

Copper-exchanged zeolites are used as catalysts for the selective catalytic reduction (SCR) of NOx emissions onboard heavy-duty lean-burn engines. This effort combines kinetic measurements, in operando spectroscopy, and computational methods to characterize the active sites during catalytic turNovemberer. These techniques are used to better understand how the kinetics of SCR reactions are influenced by different catalyst material properties, including copper structure, active site density, and zeolite framework topology.

Principal investigators: Publications:

8. Surface Science Study of Strong Metal-Support Interactions (top)

Project description:

Strong metal-support interactions (SMSI) have been widely applied to modify supported metal nanoparticle catalysts, yet the mechanism behind this phenomenon is still elusive. This research aims at molecular-level understanding of SMSI by combining surface science characterization of model catalysts and DFT calculations.

Principal investigators:
  • Jeffrey Greeley: DFT calculations, material-informatics method development
  • Jeffrey Miller: Experimental kinetics and spectroscopic measurements
  • Dmitry ZemlyaNovember: Spectroscopy, surface-science experiments
Publications: