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Theoretical study on hydrogen storage properties of metal organic framework materials influence chemical group

Author: WangPeiXiao
Tutor: DengKaiMing; LuRuiFeng
School: Nanjing University of Technology and Engineering
Course: Condensed Matter Physics
Keywords: hydrogen storage metal organic framework material force fields grand canonical Monte Carlo method adsorption isotherm
Type: Master's thesis
Year: 2012
Downloads: 86
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The design of the new synthesis metal organic skeleton materials (metal organic frameworks, MOFs) for hydrogen storage is being drawn more and more attention. Through computer simulation based on the molecular force fields (FFs) we predict the hydrogen storage capacity in different condition of various materials, which can provide theoretical guidance for experimental synthetic materials. Computaton and simulation can save a lot of experimental researches, reduce the cost, and provide the theoretical supports. Molecular FFs play a very important role in the numerical simulations, and there are many FFs for MOFs material reported in the literature. By fitting the results from first-principles and by comparison with experimental data, the FFs can be verified for reliably predicting the adsorption behavior to a broad extent.In this paper, grand canonical Monte Carlo simulation method is used to study the interaction of various chemical ligands in the organic linker of MOF-5 with hydrogen molecules. The simulated total isothermal adsorption and excess adsorption are in good agreement with the available experiments, which verifies the reliability of the FFs. Using the FF parameters and considering under different pressure at a given temperature, we further simulate the hydrogen adsorption of the modified MOF materials with different chemical ligands in the organic linker. The results indicate that the hydrogen storage capacities can be improved from the appropriate combination of chemical ligands in the organic linker and a nonlinear effect is observed in terms of hydrogen absorbing.

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