Density Functional Theory Studies of Formic Acid Oxidation on Pd (111), (100) and (110) Facet
Pd is the one of the most promising anode catalysts used in DFAFC due to its higher formic acid oxidation activity and excellent CO tolerance. However, the study of structure sensitivity of formic acid oxidation on Pd (111), (100) and (110) facet is rare. So weather the dsorption behaviors and oxidation mechanisms of formic acid on different Pd facets are the same.
In the present study, we calculated the adsorption and decompostion of formic acid on the Pd (111), (100) and (110) Facet. The results show that Pd (100) is the best facet for the dissociation of formic acid, which means the (100) facet exhibit the highest activity toward the formic acid electrooxidation.
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