(305e) Understanding Gas Adsorption in MOF-5/Graphene Oxide Composite Materials: A Computational Study

Recently, composite materials have garnered a great deal of interest within the scientific community due to their unique structural and electronic properties. From a computational perspective, it is very difficult to model these materials as the self-assembly pattern and the position of the atoms remain uncertain. In this talk, we seek to enhance the understanding of the composite materials by investigating the MOF-5/graphene oxide (GO) structure, which was first synthesized by Petit et al[1]. Unlike other MOF/GO structures, it has been experimentally demonstrated that MOF-5/GO possesses significant degree of order, making the material relatively simple to model. Our study focuses on the CO2 adsorption properties at infinite dilution condition and in particular, the synergestic effects of MOF-GO interfaces on the adsorption strength are evaluated by making comparisons between the composite and the individual host materials. Furthermore, using the experimental adsorption isotherm data as reference values, a simple Monte Carlo simulation that shuffles the MOF and the GO layers is performed to identify the self-assembly pattern. Finally, additional functional groups are grafted to the MOF-5 layers in order to determine their effect on the adsorption properties with the aim of achieving better adsorbents for carbon capture application.

[1] Petit, C., & Bandosz, T. J. (2009). MOF–graphite oxide composites: combining the uniqueness of graphene layers and metal–organic frameworks. Advanced Materials, 21(46), 4753-4757.