Hydrogen production by a bio-inspired model catalyst/electrode system

11 March 2010 (Thu) 15:00 - 15:45

4F seminar room (#431-2), MANA Bldg. Namiki site / 並木地区MANA棟4Fセミナー室

Prof. Annabella Selloni

Department of Chemistry, Princeton University

Hydrogen production by a bio-inspired model catalyst/electrode system

We present First-Principles Molecular-Dynamics (FPMD) simulations of H2 production by the [FeFe]H cluster of the active site of the di-iron hydrogenases supported on a FeS2(100) surface in acidified water. The study is carried out in steps of increasing complexity, starting from the bare catalyst, first in vacuo and next in water, and then considering the catalyst coupled to the electrode surface, again first in vacuo and then in aqueous solution. Important findings are that a modified isomer of the [FeFe]H cluster can form a stable link to the surface, and there is a low-activation-energy pathway for hydrogen production from acidified water by the functionalized pyrite surface. This work is done in collaboration with Dr. Federico Zipoli, Prof. Morrel H. Cohen, and Prof. Roberto Car.

Dr. Yoshitaka Tateyama(館山佳尚)