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SUMMARY:Modelling Water in Acidic Zeolites with Chemical Accuracy - Hennin
 g Windeck\, Humboldt-Universität Berlin
DTSTART:20240603T130000Z
DTEND:20240603T133000Z
UID:TALK217303@talks.cam.ac.uk
CONTACT:Dr Philipp Pracht
DESCRIPTION:Water is ubiquitous in zeolite chemistry\, yet its effect is p
 oorly understood and\nstandard computational simulation techniques often l
 ack the accuracy to make\nquantitative predictions. We study the interacti
 on of Brønsted acidic active sites\n(Al–O(H)–Si\, BAS) with one to th
 ree water molecules in the zeolite H–MFI.\nConsidering that BAS can be l
 ocated in different topological regions of the MFI\nframework (site hetero
 geneity)\, we investigate a representative set of six BAS\npositions and p
 redict chemically accurate (±4 kJ mol−1) heats of water adsorption.\nTo
  remedy the shortcomings of density functional theory (DFT) at general gra
 dient\napproximation (GGA) level\, we couple second–order Møller–Ples
 set perturbation\ntheory (MP2) with dispersion–corrected density functio
 nal theory (PBE+D2) and\noptimise structures with hybrid MP2:PBE+D2. To re
 ach chemical accuracy\, we add\ncoupled–cluster corrections to the energ
 ies (MP2:(PBE+D2)+ΔCC).[1] Our\npredictions align excellently with experi
 mental data for loading 1 H2O/BAS.[2\,3] For\n2 H2O/BAS\, however\, our pr
 edictions show significantly weaker adsorption than\nindicated by the expe
 rimental values. This discrepancy between predictions and\nexperiment indi
 cates an effect that goes beyond our model of ideal\, isolated BAS\,\nlead
 ing to stronger adsorption of the second water molecule.\n\n[1] J. Sauer\,
  Acc. Chem. Res. 2019\, 52\, 3502.\n[2] J. Lercher and co-workers\, Angew.
  Chem.\, Int. Ed. 2019\, 58\, 3450-3455.\n[3] D. Olson and co-workers\, Mi
 cropor. Mesopor. Mat. 2000\, 35-36\, 435-446.
LOCATION:Lecture Theatre 6 at the Department of Engineering\, and Zoom lin
 k: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
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