Physisorption and Chemisorption of SF 6 by Transition Metal-Porphyrin Structure Embedded on Graphene Surface with Differ
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Physisorption and Chemisorption of SF6 by Transition Metal-Porphyrin Structure Embedded on Graphene Surface with Different Hapticities Hyeonhu Bae, Yongbum Lee, Hoonkyung Lee and Jin Sik Choi∗ Department of Physics, Konkuk University, Seoul 05029, Korea
Ki Chul Kim Department of Chemical Engineering, Konkuk University, Seoul 05029, Korea
Tanveer Hussain School of Molecular Sciences, The University of Western Australia, Perth 6009, Australia (Received 4 May 2020; accepted 7 May 2020) The adsorption of sulfur hexafluoride (SF6 ) by a transition metal-porphyrin structure embedded on the surface of graphene (MN4 -graphene) was evaluated using first-principles density functional theory calculations by constructing the adsorption energy profile. The mutual balance between physisorption and chemisorption was assessed by analyzing the characteristics of the interaction between each central metal atom as an adsorption center and the SF6 molecule. CaN4 - and CrN4 graphene had moderate adsorption energies of about −1.5 eV. The results indicate the feasibility of these species as reusable SF6 adsorbents, even under ambient conditions. This study provides deeper insight into the adsorption of SF6 and the potential of transition metal-porphyrin structures as SF6 capture materials for mitigating global warming. PACS numbers: 68.43.Mn, 71.15.Mb, 71.15.Nc Keywords: Sulfur hexafluoride (SF6 ), Metal-porphyrin structure, Graphene, First-principles density functional theory DOI: 10.3938/jkps.76.1001
I. INTRODUCTION Sulfur hexafluoride (SF6 ) is an anthropogenic chemical with an atmospheric lifetime of approximately 3200 years and high global warming potential. Despite human endeavors to reduce greenhouse gases (GHG), SF6 emissions continue to increase linearly from year to year [1]. SF6 is used as an insulating material in circuit breakers and gas insulated substations due to its highly dielectric nature. Non-toxic SF6 decomposes under electric discharge into various toxic oxyfluorides, and humans could be potentially exposed to this chemical in workplaces [2,3]. It is important to detect and remove these harmful gases from the environment. Moreover, converting the unwanted byproducts into safe chemicals is crucial. Recently, based on first-principles calculations, many candidates have been designed and suggested as efficient capture materials or gas sensors [4–9]. A systematic, theoretical investigation and deeper understanding of the physical and chemical properties of SF6 and related compounds would be instructive for the design of ∗ E-mail:
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pISSN:0374-4884/eISSN:1976-8524
efficient alternatives, reusable adsorbents, and sensitive detectors. In this study, a transition metal-porphyrin structure embedded in graphene (MN4 -graphene) is explored as an adsorbent for SF6 , in which the gas molecules are captured via physisorption-chemisorption processes. Metalporphyrin embedded carbon nanomaterials have previously been synthesized [10], and it has been reported that these materials exhibit high efficiency as well-known cata
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