Theoretical Studies in Enhancing the Efficiency of Cathode and Anode Materials in PEMFC (Proton Exchange Membrane Fuel Cells)

摘要

In this report we provide details on our recent study on enhancing the efficiency of cathode materials for PFME cells. We chose nickel clusters as the prime material because of the following reasons: (1) wide availably in the earth crust, (2) cheap, (3) equally active as Pt material, and (4) clusters are very active than bulk. We dope several transition metals (Group VIIIB, IB and IIB) in to the Nickel clusters and study their stability and electronic properties, H2 adsorption properties, and H2 dissociation (main process involved at the cathode site). We performed density functional studies of H2 adsorption and dissociation on a series of late transition metal (LTM) doped nickel clusters. The results indicate that the dopant play a major role in modulating the adsorption and dissociation of H2 on the clusters. Results have been submitted, Feb 2011, to the Journal of Physical Chemistry.