A5030731236- Zeolite Catalysis and Synthesis
- Catalysis and Oxidation Reactions
- Metal-Organic Frameworks: Synthesis and Applications
- Catalytic Processes in Materials Science
- Advanced Chemical Physics Studies
- Advanced NMR Techniques and Applications
- Mesoporous Materials and Catalysis
- Catalysis and Hydrodesulfurization Studies
- Nanomaterials for catalytic reactions
- Machine Learning in Materials Science
- Catalysis for Biomass Conversion
- Carbon dioxide utilization in catalysis
- Thermal and Kinetic Analysis
- Analytical Chemistry and Chromatography
- Chemical Synthesis and Characterization
- X-ray Diffraction in Crystallography
- Advanced Thermodynamics and Statistical Mechanics
- Catalysts for Methane Reforming
- Industrial Gas Emission Control
- Click Chemistry and Applications
- Spectroscopy and Quantum Chemical Studies
- Inorganic and Organometallic Chemistry
- Electrocatalysts for Energy Conversion
- Ammonia Synthesis and Nitrogen Reduction
- Polyoxometalates: Synthesis and Applications
Ghent University
2014-2025
The direct transformation of CO2 into high-value-added hydrocarbons (i.e., olefins and aromatics) has the potential to make a decisive impact in our society. However, despite efforts scientific community, no synthetic route exists today synthesize aromatics from with high productivities low undesired CO selectivity. Herein, we report combination series catalysts comprising potassium superoxide doped iron oxide highly acidic zeolite (ZSM-5 MOR) that directly convert either light (in or ZSM-5)...
The methanol-to-olefins process over H-SAPO-34 is characterized by its high shape selectivity toward light olefins. catalyst a supramolecular system consisting of nanometer-sized inorganic cages, decorated Brønsted acid sites, in which organic compounds, mostly methylated benzene species, are trapped. These hydrocarbon pool species essential to catalyze the methanol conversion but may also clog pores. As such, diffusion ethene and propene plays an role determining ultimate product...
Catalytic cracking of alkenes takes place at elevated temperatures in the order 773–833 K. In this work, nature reactive intermediates typical reaction conditions is studied H-ZSM-5 using a complementary set modeling tools. Ab initio static and molecular dynamics simulations are performed on different C4 C5 alkene to identify species terms temperature. At 323 K, prevalent linear alkoxides, π-complexes tertiary carbenium ions. temperature 773 however, both secondary alkoxides unlikely exist...
Catalytic alkene cracking on H-ZSM-5 involves a complex reaction network with many possible routes and often elusive intermediates. Herein, advanced molecular dynamics simulations at 773 K, typical temperature, are performed to clarify the nature of intermediates elucidate dominant pathways operating conditions. A series C4-C8 investigated evaluate influence chain length degree branching their stability. Our reveal that linear, secondary carbenium ions relatively unstable, although lifetime...
Abstract The diffusion of saturated and unsaturated hydrocarbons is fundamental importance for many zeolite‐catalyzed processes. Transport small alkenes in the confined zeolite pores can become hindered, resulting a significant impact on ultimate product selectivity separation. Herein, intracrystalline light olefin/paraffin through 8‐ring windows SAPO‐34 characterized by complementary set first‐principle molecular dynamics simulations, PFG‐NMR experiments, pulse‐response temporal analysis...
The methanol-to-hydrocarbon process is known to proceed autocatalytically in H-ZSM-5 after an induction period where framework methoxy species are formed. In this work, we provide mechanistic insight into the methylation within at high methanol loadings and varying acid site densities by means of first-principles molecular dynamics simulations. simulations show that stable clusters form zeolite pores, these commonly deprotonate active site; however, cluster size dependent on temperature...
The mobility of the copper cations acting as active sites for selective catalytic reduction nitrogen oxides with ammonia in Cu-CHA catalysts varies temperature and feed composition. Herein, migration [Cu(NH3)2]+ complexes between two adjacent cavities chabazite structure, including other reactant molecules (NO, O2, H2O, NH3), initial final is investigated using ab initio molecular dynamics (AIMD) simulations combined enhanced sampling techniques to describe hopping events from one cage...
The stability and mobility of a set organic structure-directing agents (OSDAs) with different molecular geometries charge distribution confined within the pear-like cavities neutral Al-containing models AEI zeolites have been investigated by using static density functional theory calculations ab initio dynamics simulations. objective is to identify role electrostatic interactions between OSDAs' positive at N+ atoms anionic framework AlO4– centers on preferential stabilization Al specific...
The dynamic nature of the copper cations acting as active sites for selective catalytic reduction nitrogen oxides with ammonia is investigated using a combined theoretical and spectroscopic approach. Ab initio molecular dynamics simulations Cu-CHA catalysts in contact reactants intermediates at realistic operating conditions show that only able to release Cu+ Cu2+ from their positions coordinated zeolite framework, forming mobile Cu+(NH3)2 Cu2+(NH3)4 complexes migrate center cavity. Herein,...
Structure–activity relations are constructed for predicting the stability of isobutene intermediates in zeolite catalysts. Carbenium ions more stabilized topologies with a higher confinement or zeolites acid site strength.
Abstract The diffusion of saturated and unsaturated hydrocarbons is fundamental importance for many zeolite‐catalyzed processes. Transport small alkenes in the confined zeolite pores can become hindered, resulting a significant impact on ultimate product selectivity separation. Herein, intracrystalline light olefin/paraffin through 8‐ring windows SAPO‐34 characterized by complementary set first‐principle molecular dynamics simulations, PFG‐NMR experiments, pulse‐response temporal analysis...
Methylation of aromatic compounds is a key reaction step in various industrial processes such as the cycle methanol-to-hydrocarbons chemistry. The study isolated methylation reactions and influence catalyst acidity on their kinetics challenging task. Herein, we have studied unidirectional metal-substituted H-MeAlPO-5 materials to evaluate effect acid strength benzene with DME. First-principle simulations showed direct correlation between barrier site strength, which depends metal...
Cation–dipole interactions were previously shown to have a rate-enhancing effect on the cationic ring-opening polymerization (CROP) of 2-oxazolines bearing side-chain ester functionality. In line with this, similar rate enhancement—via intermolecular cation−π interactions—was anticipated occur when π-bonds are introduced into 2-oxazoline side-chains. Moreover, incorporation allows for facile postfunctionalization resulting poly(2-oxazoline)s double and triple bonds in side-chains via various...
Flexible microporous ZIF-8 crystals show excellent separation behavior of small molecules such as ethaneand ethene. As such, hydrocarbon diffusion plays an essential role in the performance these materials, yet determining accurate constants is nontrivial. Both ab initio and force-field based molecular dynamics simulations, coupled with umbrella sampling are applied this work to characterize ethane ZIF-8. Diffusion extracted from simulations by a combination transition state theory...
Mittels eines synergetischen theoretischen und experimentellen Ansatzes zeigen Veronique Van Speybroeck et al. in ihrem Forschungsartikel auf S. 10104, dass die Gegenwart von Brønsted-Säurezentren Ethen-Diffusion durch Käfige H-SAPO-34 fördert, während Ethan-Diffusion der Dichte Säurezentren unbeeinflusst bleibt. Die Wechselwirkung Ethen mit den (gelbe Punkte) erleichtert Diffusion Katalysator führt zu einem kürzeren Diffusionsweg (blauer Weg) im Vergleich Ethan, das einer zufälligen...