A5090417801- Zeolite Catalysis and Synthesis
- Catalysis and Oxidation Reactions
- Metal-Organic Frameworks: Synthesis and Applications
- Advanced Chemical Physics Studies
- Catalytic Processes in Materials Science
- Catalysis and Hydrodesulfurization Studies
- Ammonia Synthesis and Nitrogen Reduction
- Catalysis for Biomass Conversion
- Surfactants and Colloidal Systems
- Advanced NMR Techniques and Applications
- Chemical Synthesis and Characterization
- Food Chemistry and Fat Analysis
- Enhanced Oil Recovery Techniques
Purdue University West Lafayette
2023
University of Florida
2019-2022
Laboratoire de Dynamique des Fluides
1996
Centre National de la Recherche Scientifique
1996
Co-feeding H2 at high pressures increases zeolite catalyst lifetimes during methanol-to-olefin (MTO) reactions while maintaining alkene-to-alkane ratios; however, the atomistic mechanisms and species hydrogenated by co-feeds to prevent deactivation remain undetermined. This study uses periodic density functional theory (DFT) examine rates of hydrogenating MTO product alkenes formed that have been linked deactivation: C4 C6 dienes, formaldehyde, benzene. Hydrogenations these are examined in...
This study uses periodic density functional theory (DFT) to determine the reaction mechanism and effects of reactant size for all 20 arene (C6–C12) methylation reactions using CH3OH CH3OCH3 as methylating agents in H-MFI zeolites. Reactant, product, transition state structures were manually generated, optimized, then systematically reoriented reoptimized sufficiently sample potential energy surface thus identify global minima most stable states which interconnect them. These systematic...
This study compares and evaluates multiple orthorhombic silicalite MFI framework structures using periodic density functional theory (DFT) calculations implemented with a wide range of exchange–correlation functionals dispersion-correction schemes. Optimization the structure available from International Zeolite Association (IZA) yields only metastable forms, which restructure to arrangements 18–156 kJ mol–1 lower in energy (55 on average) through annealing adsorption/desorption processes...
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 study introduces a novel kinetic Monte Carlo (KMC) simulation package which models H-ZSM-5 crystals across experimentally relevant time and length scales to understand the role of transport during arene interconversion reactions (~100 reactions). small subset methanol-to-hydrocarbon (MTH) network was previously modeled using periodic, dispersion-corrected density functional theory (DFT) determine activation barriers reaction energies for these KMC methods. Transport molecules through...
Co-feeding H 2 at high pressures increases zeolite catalyst lifetimes during methanol-to-olefin (MTO) reactions while maintaining alkene-to-alkane ratios; however, the mechanisms and species hydrogenated by co-feeds to prevent deactivation remain unknown. This study uses periodic density functional theory (DFT) examine hydrogenation of MTO product C –C 4 alkenes, as well related catalysts such 6 dienes, benzene, formaldehyde in H-MFI H-CHA catalysts. Results show that dienes are selectively...
<p> This study uses periodic density functional theory (DFT) to determine the reaction mechanism and effects of reactant size for all 20 arene (C<sub>6</sub>–C<sub>12</sub>) methylation reactions using CH<sub>3</sub>OH CH<sub>3</sub>OCH<sub>3</sub> as methylating agents in H-MFI zeolites. Reactant, product, transition state structures were manually generated, optimized, then systematically reoriented reoptimized sufficiently...
<p><a>This study introduces a novel kinetic Monte Carlo (KMC) simulation package which models H-ZSM-5 crystals across experimentally relevant time and length scales to understand the role of transport during arene interconversion reactions (~100 reactions). This small subset methanol-to-hydrocarbon (MTH) network was previously modeled using periodic, dispersion-corrected density functional theory (DFT) determine activation barriers reaction energies for these KMC methods....
This study uses periodic density functional theory (DFT) to determine the reaction mechanism and effects of reactant size for all 20 arene (C 6 –C 12 ) methylation reactions using CH 3 OH OCH as methylating agents in H-MFI zeolites. Reactant, product, transition state structures were manually generated, optimized, then systematically reoriented reoptimized sufficiently sample potential energy surface thus identify global minima most stable states which interconnect them. These systematic...
Co-feeding H 2 at high pressures increases zeolite catalyst lifetimes during methanol-to-olefin (MTO) reactions while maintaining alkene-to-alkane ratios; however, the mechanisms and species hydrogenated by co-feeds to prevent deactivation remain unknown. This study uses periodic density functional theory (DFT) examine hydrogenation of MTO product C –C 4 alkenes, as well related catalysts such 6 dienes, benzene, formaldehyde in H-MFI H-CHA catalysts. Results show that dienes are selectively...
<p>Co-feeding H<sub>2</sub> at high pressures increases zeolite catalyst lifetimes during methanol-to-olefin (MTO) reactions while maintaining alkene-to-alkane ratios; however, the mechanisms and species hydrogenated by co-feeds to prevent deactivation remain unknown. This study uses periodic density functional theory (DFT) examine hydrogenation of MTO product C<sub>2</sub>–C<sub>4</sub> alkenes, as well related catalysts such...