Oxidation of free-standing and supported borophene

Crystalline 2D boron sheets, known as borophene, are the most recently-discovered type of 2D materials, and very little is known about them. Different configurations of borophene have been reported stable when grown on Ag(1 1 1) surface under well controlled conditions. One of this configurations is partially oxidized while the other one remains quite inert to oxidation when exposed to ambient conditions. In this work, the oxidation process of the free-standing and Ag(1 1 1)-supported borophene is modeled using first-principles calculations based on density functional theory (DFT). On the free-standing case, the oxygen molecule may go through a triplet to singlet transition, followed by a barrierless oxidation process. This transition is not observed upon the presence of the Ag(1 1 1) surface, what accelerates the oxidation process. We also propose that the different structures of borophene reported in the literature can be understood by this oxidation process. Oxidation of the buckled structure could induce the planar structure with an ordered distribution of vacancies.