The anode oxidation reaction in fuel cell: A DFT study

Although fuel cell (FC) has been regarded as promising “green” power generator, the Pt-based catalysts in FC hampered their further development for its high cost and scarcity. Direct methanol (DMFC) another kind of proton exchange membrane (PEMFC) manifested that Pd also performs a certain activity oxidation reaction (MOR). To better know mechanism MOR, we present DFT study on first step MOR Pd(111). The results show prefers to physically adsorb Pd(111) through oxygen atom, while dehydrogenated hydrogen atoms can either face-cantered cubic (FCC) or hexagonal close packed (HCP) sites. intermediate products will form much stronger interaction with since they contain more unsaturated bonds. energy barrier O-H bond scission is most favourable, C-O unfavourable MOR.