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SUMMARY:Functional interfaces in UHV and in water : recent insights from a
 b initio - Professor Marie-Laure Bocquet\, Ecole Normale Supérieure
DTSTART:20250212T143000Z
DTEND:20250212T153000Z
UID:TALK224515@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:In this lecture I will illustrate some examples of complex and
  reactive interfaces that remain poorly defined at the atomic scale\, whic
 h are simulated using two standard approaches in quantum chemistry\, i.e. 
 static DFT in vacuum and DFT-MD in water to explicitly treat the solvent.\
 nIn nanoscience and UHV\, atomic force microscopes are increasingly using 
 molecular tips\, such as the CO molecule. I'll describe a recent example s
 tudied in collaboration with J. Kröger's team at Ilmenau (Germany)\, wher
 e the CO tip becomes an active probe that interacts differentially with ph
 thalocyanines before and after metallization and/or dehydrogenation.\nAnot
 her example of complex interfaces is the case of 2D materials such as grap
 hene and also its 'commercial' counterpart - graphene oxide (GO) - immerse
 d in an aqueous solvent for applications in water filtration and remediati
 on. In both cases\, realistic modeling of these interfaces has revealed un
 expected chemical reactivities\, enabling us to recover certain properties
  measured in nanofluidics.
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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