Dimethyl Ether (DME) is an attractive chemical for both on-board hydrogen generation as well as a fuel in direct electro-oxidation in fuel cells.1, 2 Using periodic, self-consistent density functional theory calculations, we evaluate the thermodynamics of dimethyl ether (DME) electro-oxidation on model (100), (111) and (211) facets of monometallic FCC catalysts.  Using the results, we predict the most-probable reaction mechanism on each of these surfaces.  Based on these proposed mechanisms, we estimate the energy efficiency and catalytic activity of each of these metals.  Furthermore, experimental studies of DME electro-oxidation have demonstrated significant structure sensitivity on Pt � specifically when comparing the (111) and (100) facets.3  By comparing our DFT results on these facets, we attempt to elucidate the fundamental origins of this structure sensitivity. References(1) Semelsberger, T. A.; Borup, R. L.; Greene, H. L., J. Power Sources 2006 , 156, 497.(2) Kerangueven, G.; Coutanceau, C.; Sibert, E.; Leger, J. M.; Lamy, C., J. Power Sources 2006 , 157, 318.(3) Lu, L.; Yin, G.; Tong, Y.; Zhang, Y.; Gao, Y.; Osawa, M.; Ye, S., J. Electroanal. Chem. 2010 , 642, 82.

Structure sensitivity of dimethyl ether electro-oxidation

243rd National Meeting (2012)

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