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Understanding gas adsorption in MOF-5/graphene oxide composite materials

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Abstract

Metal–organic framework (MOF) and graphene oxide (GO) composite materials (MOF/GO) have been regarded as promising for separation applications due to their synergistically enhanced adsorption properties. Molecular-level understandings of these materials, however, remain unknown to date. In this study, molecular simulations were used, for the first time, to model these composite materials. Specifically, the composite MOF-5/GO material was modeled as stacks of sandwich-like layers on top of one another, consistent with experimental observations inferred from XRD and the SEM images. Simulations indicate that CO2 and CH4 bind strongly in the MOF/GO interface region, resulting in synergistically enhanced adsorption properties. To exploit the interface region, we found that in simulating linear alkanes, larger guest molecules show substantially improved adsorption properties in composites compared to the parent MOF-5 structure, illustrating that the performance of adsorption in these molecules will benefit the most from the MOF/GO composites.

Graphical abstract: Understanding gas adsorption in MOF-5/graphene oxide composite materials

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Publication details

The article was received on 05 Jan 2017, accepted on 03 Apr 2017 and first published on 03 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP00066A
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Understanding gas adsorption in MOF-5/graphene oxide composite materials

    L. Lin, D. Paik and J. Kim, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP00066A

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