DHQ-graphene: a novel two-dimensional defective graphene for corrosion-resistant coating†
A novel two-dimensional (2D) carbon material composed of decagonal pores, and hexagonal and quadrilateral carbon rings (DHQ-graphene) is predicted by first-principles calculations. The results show that this metastable phase material displays anisotropic mechanical properties, and its in-plane Young's modulus is comparable with that of penta-graphene. DHQ-graphene is a metallic carbon material with a much higher electronic density of states of around 0.193 eV per states per atom. Equally importantly, it is also found that the most favorable adsorption site is the bridge site in the edge shared by the six- and ten-membered rings of DHQ-graphene, which has a stronger adsorption energy for oxygen (−0.27 eV) with dispersion correction (DFT-D3). The charge transfer from a DHQ-graphene sheet to an O atom amounts to 0.834|e|, 3.35% higher than that of perfect graphene. This implies that DHQ-graphene should have a good ability to adsorb oxygen with an easily controlled adsorption structure. Interestingly, it may conceivably be synthesized by a bottom-up approach from the carbon skeleton of naphthalene (C10H8). In addition, a 3D stacked structure of this material has also been investigated. This work provides a novel strategy for constructing a corrosion-resistant material by designing a 2D structure based on high-order carbon rings.