Locally Spontaneous Dynamic Oxygen Migration on Biphenylene: A DFT Study

Abstract

The dynamic oxygen migration on the interface of carbon materials, such as graphene and carbon nanotube, has opened up a new avenue to realizing the dynamic covalent materials. However, the understanding of dynamic behaviors of oxygen groups on the non-honeycomb structure, such as the biphenylene sheet, is still limited. Using both density functional theory calculations and ab initio molecular dynamics simulations, we demonstrate that the oxygen groups on the biphenylene, which is an allotrope of graphene and composed of four-, six- and eight-membered rings with unequal C-C bonds, can exhibit locally spontaneous dynamic oxygen migration through the breaking/reforming of the C-O bond. The density of state analyses show that the p-band center of the oxygen atom is closer to the Fermi energy level on biphenylene, compared to that of the oxygen atom adsorbed on graphene. This contrast confirms the locally spontaneous dynamic activity of the oxygen atom on biphenylene. This work provides scientific guidance for the exploration of the locally/globally spontaneous dynamic covalent materials and adds a new member to the 2D dynamic covalent material family.Comment: 13 pages, 4 figure