C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach

Ab Initio Study on the Potential of Metal-Decorated Pristine and Activated Carbyne for Hydrogen Storage Applications

“…In this regard, a carbyne is an allotrope of carbon with sp -hybridized carbon atoms of either type: polyyne (with alternation of single and triple bonds (−CC−) n ) or cumulene (with successive double bonds (CC) n ). − The classification of these structures corresponds to insulating/semiconducting systems for bond length alternation (BLA ≠ 0) polyyne or metallic systems when BLA = 0 (cumulene). − These structures represent the building blocks for developing nanostructures (1D), , molecular-based materials for electronic devices, ,, optics, , and energy-storage applications. ,, Generally, the polyyne structure is more favorable than the cumulenic structure and can be described in terms of aromaticity, second-order Jahn–Teller distortion, and Peierls instability effects. ,, In this work, we study stable polyyne rings that might be obtained by means of chemical/physical techniques, namely, solution-phase synthesis, ,, laser ablation/irradiation of graphite, ,, gas-phase deposition methods, and recently, atom manipulation . In particular, carbyne molecules in their linear ,, and ring ,,− forms have been widely investigated as potential hydrogen storage mediums. Nevertheless, a single metal decoration can bind with desirable binding energy in short C 8 linear chains and rings with geometries C 4 N +2 (cumulene) and C 4 N (polyyne) for N = 2, 3, which causes cluster formation in these systems.…”

Density Functional Theory Calculations on Three-Dimensional Dirac Semimetal Graphyne as Anode Nanomaterials for Li-Ion Batteries

“…In the past decades, carbon nanomaterials have been extensively studied for their potential applications in LIBs due to their desirable properties, including good chemical stability, large surface area, and excellent electronic properties. − For instance, graphene has been successfully utilized as a commercial anode material for LIBs . However, its maximum specific capacity is limited to 372 mA h g –1 (LiC 6 ), which cannot meet the current requirement for electric vehicles. , In order to enhance the energy capacity, it is crucial to have a large pore structure to accommodate Li-ions.…”