Toshiaki Oka, Hiroshi Mizuseki and Yoshiyuki Kawazoe
Institute for Materials Research, Tohoku University, Sendai 980-8577
Fuel cells have attracted attention in recent years because they are very energy-efficient. However, we have to face up to a serious problem in that platinum, which is the usual anode electrocatalyst, is readily poisoned by CO. In the case of the Direct Methanol Fuel Cell (DMFC), it is very important to develop new materials for use as electrocatalysts that exhibit good tolerance to CO, since CO is invariably present as an intermediate in the dissociation of methanol. The aim of this study is to examine the mechanism of H2O dissociation and of the CO+OH combination reactions in the CO oxidation process by calculating the adsorption energies and the activation barriers. In the case of Pt-Ru alloys, the activation barrier of the H2O dissociation reaction is almost the same as it is for pure Pt. The activation energy of the CO+OH combination reaction on Pt-Ru alloy is larger than that on pure Pt. Nevertheless, the adsorption energy of H2O is larger than that on pure Pt. On the other hand, the activation barrier and adsorption energies of H2O on Pt-Sn alloy are very close to the corresponding values on pure Pt. Moreover, the activation barrier for the CO+OH combination reaction on Pt-Sn alloy is lower than that on pure Pt.
direct methanol fuel cell, platinum alloy, electrocatalyst, carbon monoxide, density functional theory
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