Project abstract for group bhana

Mechanistic Modeling of Complex Reaction Systems Through Reaction Network Generation

Catalytic science will play a critical role in developing alternative energy sources and new conversion technologies for the 21st century. This group's goal is to develop catalytic technologies that solve a key piece of this challenge by efficiently controlling hydrocarbon-based reaction pathways important in energy conversion and use, chemical synthesis, and environmental control. With these goals in mind, the group's research focuses on developing new catalytic conversion technologies for renewable biomass-derived feedstocks and activation of light alkanes that are major constituents of natural gas.

The functional characterization of reactivity is accomplished by isotopic tracer and transient studies, chemical transient methods, and steady-state kinetic measurements to determine the evolution of surface species and reaction intermediates prevalent under reaction conditions. These kinetics and mechanistic studies are complemented by general structural and chemical characterization studies using x-ray diffraction, electron microscopy, porosity measurements, thermal analysis techniques, and infrared and nuclear magnetic resonance spectroscopies. In intimate collaboration with these experimental studies, computational studies using density functional theory are done to examine molecule-surface interactions and chemical rearrangements relevant for these chemistries.

This integrated experimental and theoretical approach lies at the crossroads of materials synthesis, computational catalysis, and catalytic chemistry and aims to advance our ability to understand, design, and control chemical transformations using catalysis.

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