Density Functional Theory Studies of Formic Acid Oxidation on Pd (111), (100) and (110) Facet

In the last fifty years, great interest and investment have been devoted to direct formic acid fuel cells (DFAFC) for its high-energy conversion efficiency, low operating temperature, low pollutant emission, ease of handling and processing of the liquid fuels, and integrated well with the existing energy infrastructure[1-3]. The electro-oxidation of formic acid in DFAFC is currently being investigated by many research groups.

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[4]. 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.

Reference

[1] Chen, X. et al., J. Am. Chem. Soc., 133(11), 3693 (2011).

[2] Maiyalagan, T. et al., J. Power Sources, 211, 147 (2012)

[3] Mazumder, V. et al., Nano Lett., 12(2), 1102 (2012)

[4] Yang, J. et al., J. of Mater. Chem., 21(10), 3384 (2011)