Hydrogenation Dynamics of Biphenylene Carbon (Graphenylene) Membranes

摘要: The advent of graphene created a revolution in materials science. Because this there is renewed interest other carbon-based structures. Graphene the ultimate (just one atom thick) membrane. It has been proposed that can work as impermeable membrane to standard gases, such argon and helium. Graphene-like porous membranes, but presenting larger porosity potential selectivity would have many technological applications. Biphenylene carbon (BPC), sometimes called graphenylene, these BPC two-dimensional (planar) allotrope carbon, with its pores resembling typical sieve cavities and/or some kind zeolites. In work, we investigated hydrogenation dynamics membranes under different conditions (hydrogenation plasma density, temperature, etc.). We carried out an extensive study through fully atomistic molecular (MD) simulations using reactive force field ReaxFF, implemented well-known Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. Our results show processes exhibit very complex patterns formation correlated domains (hydrogenated islands) observed case was also here. MD structure undergoes change topology, undergoing structural transformations produce significant damages, large defective areas holes, leading collapse.