Metal-organic frameworks (MOFs) are promising candidates for hydrogen storage in fuel cells.  MOFs generally consist of transition metal atoms coordinated with multiple bidentate ligands, such as para-benzenedicarboxylate, to form a porous network capable of storing small gas molecules.  As a first step to developing accurate theoretical models for MOFs, we have studied metal-formate and metal-acetate complexes using a variety of ab initio theoretical methods.  Preliminary results on the study of formate and acetate complexes with first row transition metals will be presented.

Theoretical modeling approach to metal-organic frameworks

239th National Meeting (2010)

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