Hussim, Muhammad Hafiz
(2013)
First Principle Investigations Of
Hydrogen Adsorption In
Metal Organic Framework-5.
Masters thesis, Universiti Sains Malaysia.
Abstract
Computational molecular-orbital study had been conducted to find the
binding energy and binding position of Metal Organic Frameworks – 5 (MOF – 5)
for hydrogen molecules adsorption. Five model molecules (model molecule M1 to
M5) for MOF-5 were investigated to find the effects of the 1,4-Benzenedicarboxylate
(BDC) linker coordination and dangling bonds terminator scheme on the binding
energy and the binding position of the absorbed hydrogen. In the initial stage study,
we had performed the calculations using the Density Functional Theory method to
determine the binding position and binding energy of hydrogen molecule near the
BDCLi2 molecule. This method with HCTH functional at 6-31G(d) basis sets was
chosen as the procedure for all calculations of binding energy and binding position of
four binding sites namely the α, β, g, and d sites both in the perpendicular and
parallel orientation of the hydrogen molecule. The higher order basis sets were found
to provide more accurate results but with higher computational cost. It was found
that the BDC linker coordination and dangling bonds terminator scheme do affect the
binding energy of the hydrogen molecules at the β and g sites of the MOF-5 model
molecules. Model molecule M5 was tested for multiple hydrogen molecules
adsorption using partial optimization method.
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