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DTSTAMP:20260605T154542Z
LOCATION:Bldg. 6 - Room 004
DTSTART;TZID=Europe/Stockholm:20260630T141500
DTEND;TZID=Europe/Stockholm:20260630T144500
UID:submissions.pasc-conference.org_PASC26_sess143_msa163@linklings.com
SUMMARY:Water-Mediated Aluminum Migration at the Amorphous Alumina–Zeolite
  Interface
DESCRIPTION:Mattia Turchi and Ivan Lunati (Empa) and Giovanni Maria Piccin
 i (Unimore)\n\nIndustrial catalysts are commonly fabricated with binders t
 o convert fine powders into mechanically robust structures, such as pellet
 s, capable of withstanding demanding industrial conditions. Although often
  considered inert, binders play an important role in enhancing mechanical 
 strength, controlling porosity, and influencing the acidity and overall ca
 talytic performance.\n\nAmong commonly used binders, amorphous alumina is 
 particularly widespread due to its thermal stability and compatibility wit
 h many zeolitic catalysts. Previous studies have shown that the presence o
 f a binder can influence the dealumination behavior of ZSM-5 during extrus
 ion and calcination[1].  While experimental[1] and modeling investigations
 [2] have explored these effects, the impact of the binder on the zeolite p
 hase remains poorly understood. In particular, the potential migration of 
 aluminum cations from the binder into the zeolite framework has only been 
 hypothesized, and the role of interfacial water in facilitating such trans
 fer remains largely unexplored. \n\nHere, we use atomistic simulations wit
 h machine learning interatomic potentials and enhanced sampling to investi
 gate water-assisted aluminum migration across the amorphous binder–zeolite
  interface.\n\n[1] Filippo Buttignol et al. Effect of an al2o3-based binde
 r on the structure of extruded fe-zsm-5. CatalysisToday,2022.\n[2] Veroniq
 ue Van Speybroeck et al. Operando modeling of zeolite-catalyzed reactions 
 using first-principles molecular dynamics simulations. ACS catalysis 2023.
 \n\nDomain: Climate, Weather, and Earth Sciences\n\nSession Chair: Marco L
 attuada (Universiity of Fribourg)\n\n
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