DFT modeling of transition metal-oxide water interfaces; Electrical double layers at high pH.

10 April 2014 (Thursday) 1000-1200 & 1400-1600

4F seminar room (#409-10), Collaborative Research Bldg., Namiki site, NIMS

Prof. Michiel Sprik

Department of Chemistry, University of Cambridge, UK

Lecture 1: 10:00 - 12:00

DFT modeling of transition metal-oxide water interfaces; Electrical double layers at high pH.

Lecture 2: 14:00 - 16:00

Activation of water and hydroxide adsorbed on metal-oxide water interfaces: Decoupling proton and electron transfer at high pH.

The two lectures are closely related. The background is that all the (near) metallic "earth abundant" compounds applied in electrolysis and most semiconducting compounds used in photoelectrolysis are only stable at high pH and used in electrolytic solutions at pH 13-14 (typicaly 1 molar NaOH). This means the surface will be deprotonated and carry a negative charge compensated in an electrical double layer. How to model such a double layer (first lecture) and what is the effect on the oxidative dehydrognation of OH bonds (second lecture).

Dr. Yoshitaka Tateyama(館山佳尚)