A5047080888- Catalysis and Hydrodesulfurization Studies
- Catalysis and Oxidation Reactions
- Zeolite Catalysis and Synthesis
- Electrocatalysts for Energy Conversion
- Catalytic Processes in Materials Science
- Ammonia Synthesis and Nitrogen Reduction
- Metal-Organic Frameworks: Synthesis and Applications
- Machine Learning in Materials Science
- Asymmetric Hydrogenation and Catalysis
- Advanced battery technologies research
- Advanced Chemical Physics Studies
- Catalysis for Biomass Conversion
- CO2 Reduction Techniques and Catalysts
University of Florida
2022-2024
Pennsylvania State University
2020
Brønsted acidic zeolites are ubiquitous catalysts in fuel and chemical production. Broadening the catalytic diversity of a given zeolite requires strategies to manipulate acid site placement at framework positions within distinct microporous locations. Here, we combine experiment theory elucidate how intermolecular interactions between organic structure-directing agents (OSDAs) Al centers influence H+ sites void environments MFI demonstrate consequences active location on kinetically...
Electrocatalytic Cu is key to the development of processes that can convert CO and CO2 hydrocarbons, nitrate ammonia. The hydrogen evolution reaction (HER) often competes with these processes. Few studies studied this on under alkaline conditions. Herein, we examined HER electrodes conditions in Na+- Cs+-containing electrolytes. We found 0.1 M solutions NaOH CsOH highest commercially available purity grades, trace impurities iron deposit electrode during electrolysis. As a result, rate...
This work employs periodic density functional theory to elucidate dehydrogenation mechanisms of C6–C8 cycloalkanes, cycloalkenes, and cyclodienes into aromatics during methanol-to-olefin (MTO) chemistries in H-MFI zeolites. Aromatic compounds act as co-catalysts that predominantly form ethylene over propylene products lead site-blocking polyaromatic compounds; thus, understanding the formation aromatic MTO is critical its selectivity catalyst stability. Ring reactions occur via sequential...
This work employs density functional theory (DFT+U) calculations to explore initial C–H activations in C1–C3 alkanes on V2O5, MgV2O6 (meta-vanadate), MgV2O7 (pyro-vanadate), and Mg3V2O8 (ortho-vanadate) surfaces. These materials are selective catalysts for the partial oxidative dehydrogenation (ODH) of into alkenes, which offers practical energetic advantages over non-oxidative catalytic alkanes. catalysts, however, have not been characterized by theory. In this work, we 2 V2O5 12 MgxV2Ox+5...
C–O hydrogenolysis can upgrade biomass to higher value chemicals, but often requires the selective activation of sterically hindered bonds. Previous work examining methyltetrahydrofuran (MTHF), a model biomass-derived molecule, has shown that Ni2P and Ni12P5 show selectivities toward (3C–O) bond over unhindered (2C–O) compared pure Ni catalysts. These measured selectivity differences—favoring 3C–O activations for materials with P content—were consistent calculated free energy barriers 2C–O...