Molecular Modeling Studies on the Functionalized MOF-5

MOF-5 계열 화합물의 수소 흡착 용량 예측에 관한 분자모델링 연구

  • Published : 2004.06.01

Abstract

In order to understand the relationship between molecular structure of Metal-Organic Framework(MOF) and capacity of hydrogen absorption, quantum mechanical calculations and grand canonical Monte Carlo simulations have been carried out on a series of MOF-5 having various organic linkers. The calculation results about specific surface area and electron density for various frameworks indicated that the capacity of the hydrogen storage is largely dependent on effective surface area rather than the free volume. Based on the iso-electrostatic potential surface from density functional calculation and the amount of adsorbed hydrogens from grand canonical Monte Carlo calculation, it was also found that the electron localization ground organic linker plays an important role in hydrogen capacity of MOFs.

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