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SUMMARY:CO2 Hydration at the Air-Water Interface: A Surface-Mediated ‘In
  and Out’ Mechanism - Samuel Brookes\, University of Cambridge
DTSTART:20250521T133000Z
DTEND:20250521T140000Z
UID:TALK228604@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:An understanding of the CO2 + H2O hydration reaction is crucia
 l for modeling the effects of ocean acidification\, for enabling novel car
 bon storage solutions\, and as a model process in the geosciences. While t
 he mechanism of this reaction has been investigated extensively in the con
 densed phase\, its mechanism at the air-water interface remains elusive\, 
 leaving uncertain the contribution that surface-adsorbed CO2 makes to the 
 overall acidification reaction. In this study\, we employ state-of-the-art
  machine-learned potentials to provide a molecular-level understanding of 
 CO2 hydration at the air-water interface. We show that reaction at the int
 erface follows a surface-mediated ‘In and Out’ mechanism: CO2 diffuses
  into the aqueous surface layer\, reacts to form carbonic acid\, and is su
 bsequently expelled from solution. We show that this surface layer provide
 s a bulk-like solvation environment\, engendering similar modes of reactiv
 ity and near-identical free energy profiles for the bulk and interfacial p
 rocesses. Our study unveils a new\, unconventional reaction mechanism that
  underscores the dynamic nature of the molecular reaction site at the air-
 water interface. The similarity between bulk and interfacial profiles show
 s that CO2 hydration is equally as feasible under these two solvation envi
 ronments and that acidification rates are likely enhanced by this addition
 al surface contribution.
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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