A5016198708- Catalytic Processes in Materials Science
- Zeolite Catalysis and Synthesis
- Ammonia Synthesis and Nitrogen Reduction
- Metal-Organic Frameworks: Synthesis and Applications
- Catalysis and Hydrodesulfurization Studies
- Nanomaterials for catalytic reactions
- Machine Learning in Materials Science
- Mesoporous Materials and Catalysis
- Radioactive element chemistry and processing
- Chemistry and Chemical Engineering
- CO2 Reduction Techniques and Catalysts
- Catalysis and Oxidation Reactions
Consejo Superior de Investigaciones Científicas
2020-2024
Universitat Politècnica de València
2020-2024
Instituto de Tecnología Química
2020-2024
Robert Bosch (Germany)
2022
Selectivity control in zeolite synthesis Zeolites are widely used many industrial applications, but despite decades of research, their still relies on trial-and-error approaches. Complex nucleation mechanisms and topological diversity lead to strong phase competition, complicating the issue rational design synthesis. Using atomistic simulations, literature mining, human-computer interaction, synthesis, characterization, Schwalbe-Koda et al . developed a computational strategy that enables...
A novel ab initio methodology based on high-throughput simulations has permitted designing unique biselective organic structure-directing agents (OSDAs) that allow the efficient synthesis of CHA/AEI zeolite intergrowth materials with controlled phase compositions. Distinctive local crystallographic ordering intergrowths was revealed at nanoscale level using integrated differential contrast scanning transmission electron microscopy (iDPC STEM). These have been tested for selective catalytic...
Cu-exchanged zeolites rely on mobile solvated Cu+ cations for their catalytic activity, but the role of framework composition in transport is not fully understood. Ab initio molecular dynamics simulations can provide quantitative atomistic insight are too computationally expensive to explore large length and time scales or diverse compositions. We report a machine-learning interatomic potential that accurately reproduces ab results effectively generalizes allow multinanosecond supercells...
We report the one-pot synthesis of a chabazite (CHA)/erionite (ERI)-type zeolite intergrowth structure characterized by adjustable extents enrichment and Si/Al molar ratios. This method utilizes readily synthesizable 6-azaspiro[5.6]dodecan-6-ium as exclusive organic structure-directing agent (OSDA) within potassium-dominant environment. High-throughput simulations were used to accurately determine templating energy molecular shape, facilitating selection an optimally biselective OSDA from...
The crystallization of Al-rich CHA zeolites with an ultra-low organic structure directing agent (OSDA) content and without using pre-crystallized FAU as Si and/or Al sources has been accomplished by controlling the nucleation step. Indeed, use "gel-type" seeds containing discrete nanosized nanoparticles (i.e. below 100 nm) combined understanding seed-assisted mechanism allowed efficient preparation materials methyltriethylammonium (MTEA) contents (MTEA/Si molar ratios ∼ 0.03–0.04), making...
Cu-exchanged zeolites rely on mobile solvated Cu+ cations for their catalytic activity, but the role of framework composition transport is not fully understood. Ab initio molecular dynamics simulations can provide quantitative atomistic insight are too computationally expensive to explore large length- and time-scales or diverse compositions. We report a machine-learning interatomic potential that accurately reproduces ab results effectively generalizes allow multi-nanosecond supercells...
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Abstract A novel ab initio methodology based on high‐throughput simulations has permitted designing unique biselective organic structure‐directing agents (OSDAs) that allow the efficient synthesis of CHA/AEI zeolite intergrowth materials with controlled phase compositions. Distinctive local crystallographic ordering intergrowths was revealed at nanoscale level using integrated differential contrast scanning transmission electron microscopy (iDPC STEM). These have been tested for selective...
… von Wirkstoffmolekülen mit Ru(bpy 3 ) 2 ist Thema des Forschungsartikels Nicolas Winssinger et al. (e202203390).Es wird gezeigt,