BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Memento EPFL//
BEGIN:VEVENT
SUMMARY:Volcanos\, cliffs and ways around: strategies to break linear scal
 ing relationships in Catalysis
DTSTART:20191213T151500
DTEND:20191213T161500
DTSTAMP:20260506T205531Z
UID:d7b8401cf17f2c516444b6505a0ab5b1bb063aabd5fdeece5cbfc71c
CATEGORIES:Conferences - Seminars
DESCRIPTION:Núria López Institute of Chemical Research of Catalonia (ICI
 Q)\, Barcelona Institute of Science and Technology\, Av. Països Catalans 
 16\, 43007 Tarragona\, Spain\nThe search for new catalytic materials has r
 elied in highly time consuming procedures. The appearance of theoretical m
 ethods that employ Density Functional Theory coupled to kinetic models has
  allowed the rational understanding of activity volcano plots and selectiv
 ity abrupt profiles that resemble cliffs. However\, these methodologies pr
 esent several drawbacks as the optimization is confined to a family of mat
 erials and the maximum activity might not be enough for practical applicat
 ions. Volcanos emerge from the symmetry between the adsorption energies of
  different intermediates on the catalyst and thus circumventing these depe
 ndencies is crucial to identify better catalytic materials. I present a re
 vision of the advances in the field indicating that complexity in the mate
 rials is crucial to allow alternative paths and thus overcome the drawback
 s of scaling-relationships and how artificial intelligence techniques will
  enhance rational catalytic design.\n 
LOCATION:CE 1 5
STATUS:CONFIRMED
END:VEVENT
END:VCALENDAR