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SUMMARY:Unraveling Water’s Behavior in Anisotropic Environments - Dr Yai
 r Litman\, University of Cambridge
DTSTART:20250219T143000Z
DTEND:20250219T153000Z
UID:TALK224518@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:The structure and reactivity of water in anisotropic environme
 nts\, such as at interfaces or under the influence of electric fields\, ca
 n differ significantly from those observed in bulk. Understanding these di
 fferences is crucial for gaining insights into various atmospheric and ele
 ctrochemical processes that impact our society.\n \nIn the first part of m
 y talk\, I will discuss how ions organize at the water/air interface and d
 emonstrate that the conventional electric double-layer model fails to prov
 ide a complete microscopic picture of these interfaces [1\,2]. Using first
 -principles simulations\, I will show that the surface of common electroly
 te solutions is stratified into two distinct water layers: one depleted of
  ions and the other enriched with them.\n \nNext\, I will present our rece
 nt investigation into water autodissociation [3]. We employ the modern the
 ory of polarization to perform periodic ab initio molecular dynamics simul
 ations of water under external electric fields. Our simulations reveal tha
 t the enhancement of water dissociation in these conditions is primarily d
 riven by entropic effects rather than enthalpic ones\, as is normally assu
 med. Finally\, I will discuss how these findings may provide crucial insig
 hts into recent kinetic measurements of the hydrogen evolution reaction (H
 ER) across various electrochemical systems [4].\n \n[1] Y. Litman\, J. Lan
 \, Y Nagata\, D. M. Wilkins\, J. Phys. Chem. Lett. 14\,  8175-8182 (2023)\
 n[2] Y. Litman\, K-Y. Chiang\, T. Seki\, Y. Nagata\, M. Bonn\, Nat. Chem. 
 (2024) 16\, 644–650 (2024)\n[3] Y. Litman\, A. Michaelides (in preparati
 on)\n[4] J. M. Gisbert-González\, C. G. Rodellar\, J. Druce\, E. Ortega\,
  B. Roldan Cuenya\, S. Z. Oener\, J. Am. Chem. Soc (in press\, DOI: 10.102
 1/jacs.4c18638)
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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