To better understand the interaction between molecular hydrogen and a metal organic framework we have investigated a series of model paddlewheel (M2(HCOO)4-H?2) structures containing a variety of 3d transition metals (M). Through use of multiconfigurational ab initio calculations we determined the energetically favorable spin states of the wavefunction, as well as the variation in binding energy with changing spin state. By altering the metal center, we identify which metals are optimal for containment of hydrogen.

Role of spin state in optimizing hydrogen storage in metal organic frameworks

245th National Meeting (2013)

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