Dresden 2011 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 31: Postersitzung II

MM 31.7: Poster

Wednesday, March 16, 2011, 17:15–18:45, P5

Proton conductivity of imidazole molecules encapsulated in imogolite nanotubes. — •Barbara Supronowicz, Agnieszka Kuc, and Thomas Heine — SES, Jacobs University Bremen, Bremen, Germany

Proton conduction in solids has gained a lot of attention because of promising variety of applications, such as proton exchange membranes (PEMs) and fuel cells.[1a] The choice of PEM has an influence on the efficiency of fuel cell. Due to stability and electronic properties[2] imogolite has been chosen as a host structure for proton carriers. The presence of water molecules has a significant influence on the proton conductivity[3]. To avoid the dependence of proton conductivity on the temperature, different proton carrier * imidazole * was introduced into the structure instead of water molecules.[1]

All the structures were investigated using SCC- DFTB method.[4]

[1] a) Kreuer, K.D. Chem. Mater. 1996, 8, 610-641. b) Goward, G.R., et al. J. Phys. Chem.B.,2002, 106, 9322-9334.

[2] Guimaraes, L.; Enyashin, A.N.; Frenzel, J., et al. ACS NANO, 2007,1, 362-368.

[3] Cukierman, S.; Biochimica et biophysica acta- bioenergetics, 2006, 1757, 876-885.

[4] Elstner, M; Porezag, D. et al. Phys. Rev. B.,1998, 58, 7260-7268.