Research Projects
AICHE 2023 presentations
Name | Title | Year | Date | Time (MST) | Link to abstract |
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Tania Class Martínez | Quantifying the Kinetics of Framework Dealumination during Hydrothermal Aging of Proton-Form CHA Zeolites | 4th year | Tuesday, November 7 | 9:12 AM | Talk | Link to Abstract |
Bereket Tassew Bekele | Effects of Acid Site Proximity in CHA Zeolites on Monomolecular Propane and n-Butane Activation Kinetics | 4th year | Tuesday, November 7 | 3:30 PM | Talk | Link to Abstract |
Hwiyoon Noh | Tuning Product Selectivity of Electrochemical CO2 Reduction in Acid Electrolyte Using Cu Nanoparticles on Surfactant-Treated Carbon | 3rd year | Wednesday, November 8 | 3:30 PM | Talk | Link to Abstract |
Luke Nunzio Pretzie | Carbon-Based Catalysts for Non-Oxidative Coupling of Methane | 3rd Year | Tuesday, Nov 7th | 9:48 AM | Talk | Link to Abstract |
Gaurav Deshmukh | Active Learning Workflow for Discovery of Stable Ternary Alloys from Binary Alloy Data | 5th year | Monday, November 6 | 5:18 PM | Talk | Link to Abstract |
Gaurav Deshmukh | Tuning the Bulk Composition of Pt-Based High-Entropy Alloys for Improved Oxygen Reduction Activity | 5th year | Tuesday, November 7 | 3:50 PM | Talk | Link to Abstract |
Purva Paranjape | Non-mean field approaches for surface kinetics: Analytical description of adsorbate-adsorbate interactions | 3rd Year | Wednesday, November 8 | 10:06 AM | Talk | Link to Abstract |
Ricem Diaz Arroyo | Influence of the Crystallite-Scale Spatial Distributions of Framework Al Sites in MFI Zeolites on Propene Oligomerization Catalysis | 5th year | Wednesday, November 8 | 8:18 AM | Talk | Link to Abstract |
Current Research Directions
1. CISTAR: NSF Center for Innovative and Strategic Transformation of Alkane ResourcesProject 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 ElectrocatalystsProject description:Combine material informatics with rigorous first principles analyses and molecular-level characterization to probe the catalyst structure and reactivity of novel 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:
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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:
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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:
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5. 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:
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6. 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 turnover. 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:
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7. 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:
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8. Low-Temperature Electrocatalytic Manufacturing of Essential Chemical Building Blocks (top)Project description:Electrocatalytic manufacturing of essential chemical building blocks could drastically reduce associated CO2 emissions by avoiding thermodynamic limitations of the thermal processing routes and by utilizing CO2-free energy from wind and solar. Electrochemical devices that are optimized for chemical processing reactions must be developed to achieve these benefits. This work aims to build the fundamental science necessary to realize this new paradigm of chemical processing by simultaneously developing new gas diffusion layer (GDL) technology, quantifying alkane reaction kinetics on electrocatalysts in aqueous environments, and discovering active and selective electrocatalyst materials with first principles calculations and data science techniques. Principal investigators:
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