Abstract
With remarkably interesting surface activities, two-dimensional Janus materials arouse intensive interests recently in many fields. We demonstrate by molecular dynamic simulations that hydrofluorinated Janus graphene (J-GN) can self-assemble into Janus nanoscroll (J-NS) at room temperature. The van der Waals (vdW) interaction and the coupling of C-H/π/C-F interaction and π/π interaction are proven to offer the continuous driving force of self-assembly of J-GN. The results show that J-GN can self-assemble into various J-NSs structures, including arcs, multi-wall J-NS and arm-chair-like J-NS by manipulating its original geometry (size and aspect ratio). Moreover, we also investigated self-assembly of hydrofluorinated J-GN and Fe nanowires (NWs), suggesting that Fe NW is a good alternative to activate J-GN to form J-NS. Differently, the strong vdW interaction between J-GN and Fe NW provides the main driving force of the self-assembly. Finally, we studied the hydrogen sorption over the formed J-NS with a considerable interlayer spacing, which reaches the US DOE target, indicating that J-NS is a promising candidate for hydrogen storage by controlling the temperature of system. Our theoretical results firstly provide a versatile route for designing novel J-NS from 2D Janus nanomaterials, which has a great potential application in the realm of hydrogen storage/separation.
Highlights
Experimental and theoretical studies have exhibited various J-GNs11–18, such as H/F type Janus graphene (J-GN), Cl/phenyl type J-GN, etc
Based on the novel hydrofluorinated J-GN, we demonstrate that hydrofluorinated J-GN monolayer can self-assemble into Janus nanoscroll (J-NS) structures at room temperature, which is mainly controlled by its geometry
The aspect ratio of J-GN sheet is defined as r =L/W
Summary
Experimental and theoretical studies have exhibited various J-GNs11–18, such as H/F type J-GN, Cl/phenyl type J-GN, etc. Yang et al have theoretically demonstrated a novel Janus-type graphene with a robust non-zero gap by asymmetrical modification with covalently bonded H, F, Cl, and Br on opposing sides of GN sheet[11]. Due to the existence of substrates during the synthesis, the properties of freestanding J-GN monolayer are rarely investigated. Due to the excellent mechanical and electronic properties, there are many applications of CNS in the field of gas storage/separation[20], water purification[21], nanoactuators[19,22], etc. Due to the existence of substrates in the process of synthesis, the properties of freestanding J-GN monolayer are rarely investigated. Compared with the conventional CNS27, the J-NS heterostructure proposed here are brand-new, which are hydrofluorinated on two sides of carbon and may exhibit potential applications in gas separation/storage. This work provides a new avenue to designing J-NS from 2D Janus materials and extends further application of 2D J-GN
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