The advent of graphene created a revolution in materials science. Because of this there is a renewed interest in other carbon-based structures. Graphene is the ultimate (just one atom thick) membrane. It has been proposed that graphene can work as impermeable membrane to standard gases, such argon and helium. Graphene-like porous membranes, but presenting larger porosity and potential selectivity would have many technological applications. Biphenylene carbon (BPC), sometimes called graphenylene, is one of these structures. BPC is a porous twodimensional (planar) allotrope carbon, with its pores resembling typical sieve cavities and/or some kind of zeolites. In this work, we have investigated the hydrogenation dynamics of BPC membranes under different conditions (hydrogenation plasma density, temperature, etc.). We have carried out an extensive study through fully atomistic molecular dynamics (MD) simulations using the reactive force field ReaxFF, as implemented in the well-known Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. Our results show that the BPC hydrogenation processes exhibit very complex patterns and the formation of correlated domains (hydrogenated islands) observed in the case of graphene hydrogenation was also observed here. MD results also show that under hydrogenation BPC structure undergoes a change in its topology, the pores undergoing structural transformations and extensive hydrogenation can produce significant structural damages, with the formation of large defective areas and large structural holes, leading to structural collapse.
Biphenylene Carbon (BPC), also known as graphenylene, is a porous graphene-like structure, which has been seen as a good candidate for filtration systems. Many theoretical studies have been carried out to understand which compounds this 2D membrane could selectively separate. However, these studies did not explicitly consider BPC chemical reactions. Such approaches will fail in the presence of many reactive compounds, such as ions in the solution. In this way, the understanding of how such structures can interact with ions is of the vital importance for BPC use as filtration membranes. Here we report the first detailed study for hydrogen ion BPC interactions. The hydrogenation process was investigated using fully atomistic reactive molecular dynamics (FARMD) simulations, which can mimic many of experimental approaches, as well as, have been successfully applied for other carbon nanostructures. Our results show that during hydrogenation, BPC structure undergoes significant structural changes evolving to a new form, which resemble the structures known as graphynes. These unexpected results have important implications for using BPC as filtration membranes and also suggest a new approach to synthesize graphynes, which are 2D carbon allotrope forms.
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