BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:First-principles simulation of electrochemical reactions at solid-
 liquid interface - Dr Minoru Otani\, National Institute of Advanced Induct
 rial Science and Technology (AIST)
DTSTART:20170208T141500Z
DTEND:20170208T151500Z
UID:TALK70944@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:It is known that the chemical reaction at the solid-liquid int
 erface to which a voltage is applied\, that is\, the electrochemical inter
 face has a significant influence on the durability and performance of the 
 secondary battery and the fuel cell. For example\, in a secondary battery\
 , the electrode-electrolyte interface determines the durability of the bat
 tery\, and in a fuel cell\, the catalytic activity at the interface determ
 ines its performance. We are conducting research aiming at improving the p
 erformance of those electrochemical devices and presenting design guidelin
 es by clarifying the microscopic process of chemical reaction at the elect
 rochemical interface using first principles simulation[1-3].\nIn the semin
 ar\, I will introduce the simulation technique developed by us and present
  recent simulation results for the cyclic voltammogram of oxygen evolution
  reaction (OER) and oxygen reduction reaction (ORR)[4]. If time permits\, 
 I will present more recent progress of simulation technique for the solid-
 liquid interface [5] and discuss prospects for simulation on not only the 
 electrochemical interface but also ion-exchange membrane.\n\nReferences\n[
 1] M. Otani and O. Sugino\, Phys. Rev. B 73\, 115407 (2006).\n[2] M. Otani
 \, I. Hamada\, O. Sugino\, Y. Morikawa\, Y. Okamoto\, and T. Ikeshoji\, J.
  Phys. Soc. Jpn. 77\, 024802 (2008).\n[3] N. Bonnet\, T. Morishita\, O. Su
 gino\, and M. Otani\, Phys. Rev. Lett. 109\, 266101 (2012).\n[4] T. Ikesho
 ji and M. Otani\, Phys. Chem. Chem. Phys. DOI: 10.1039/C6CP08466D\n[5] S. 
 Nishihara and M. Otani\, in preparation.
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
END:VEVENT
END:VCALENDAR