Study on the electronic properties and molecule adsorption of W18O49 nanowires as a catalyst support in the cathodes of direct methanol fuel cells

Abstract

Catalyst supports have been used to increase the catalytic activity of reactions in the cathode of Direct Methanol Fuel Cells (DMFCs). The properties of tungsten oxide (W18O49) nanowires were studied, and their adsorption capability was evaluated using density functional theory. The electronic properties of the bulk material and two different diameter nanowires were calculated. Moreover, the molecules involved in adsorption were carbon monoxide, methanol, oxygen and hydrogen peroxide. The results showed that the high adsorption energy produced is primarily the result of the adsorption of methanol, followed by that of hydrogen peroxide, carbon monoxide and oxygen. The negative adsorption energies obtained showed that the adsorption reactions were exothermic, and only oxygen was stable. Therefore, a new surface model was described where cobalt atoms were adsorbed on tungsten atoms on the surface of a 12 Å nanowire. In this new nanowire doped with cobalt atoms, the adsorption energy was reduced.