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SUMMARY:Electric double layers at metal oxide water interfaces and their e
 ffect on electrocatalysis.  - Prof. Michiel Sprik\, Department of Chemistr
 y\, University of Cambirdge
DTSTART:20141114T120000Z
DTEND:20141114T130000Z
UID:TALK54415@talks.cam.ac.uk
CONTACT:Dr. Judith B. Rommel
DESCRIPTION:The electrochemical interface formed by semiconducting metal o
 xide electrodes (TiO2\, Fe2O3) is still a major challenge for modelling. T
 he oxide surface can adsorb (or release) protons as ions similar to main g
 roup oxides (SiO2\, Al2O3). However\, the protons can also be partially or
  fully discharged by electrons in the solid as happens at metallic electro
 des (proton coupled electron transfer). The work in my group over the past
  ten years has resulted in the development of a density functional theory 
 based molecular dynamics (DFTMD) method for computing the "intrinsic" equi
 librium constants for this process (acidities\, ionization and dehydrogena
 tion free energies). However\, these are not the only parameters needed to
  describe the interface. Oxide surfaces can carry net charge.  For semicon
 ductors this will induce not one\, but two double layers\, one on the elec
 trolyte side (a Helmholtz layer at high ionic strength) and one at the ele
 ctrode side\, a space charge layer (depletion layer for n-type semiconduct
 ors). After a summary of our DFTMD method\, we try to outline in this talk
  how we think (or rather hope) the equilibrium constants computed by the D
 FTMD simulation can be used in an analytic model for an "electron coupled 
 proton adsorption isotherm". Such a DFTMD parametrized isotherm should ena
 ble us to analyse the effect of double layers on the (photo)electrocatalyt
 ic properties of the metal oxide as will be shown for the example of the o
 xidation of adsorbed water molecules.
LOCATION:Wolfson Lecture Theatre\, Department of Chemistry
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