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WIREs Comput Mol Sci
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Physics and chemistry of oxidation of two‐dimensional nanomaterials by molecular oxygen

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The discovery of graphene has inspired extensive interest in two‐dimensional (2D) materials, and has led to synthesis/growth of additional 2D materials, generally referred to as ‘Beyond Graphene’. Notable among the recently discovered exotic 2D materials are group IV elemental monolayers silicene and germanene, group V elemental monolayer phosphorene, and binary monolayers, such as hexagonal boron nitride (h‐BN), and molybdenum disulfide (MoS2 ). Environmental effect on the physical and chemical properties of these 2D materials is a fundamental issue for their practical applications in devices operating under ambient conditions, especially, exposure to air often leads to oxidation of nanomaterials with significant impact on the functional properties and performances of devices built with them. In view of its importance, we present here a review of the recent experimental and theoretical studies on the oxidation of 2D materials focusing on the relationship between the oxidation process and the energy values which can be calculated by first principles methods. The complement of experiments and theory facilitates the understanding of the underlying oxidation process in terms of cohesive energy, energy barrier to oxidation and dissociation energy of oxygen molecule for 2D materials including graphene, silicene, germanene, phosphorene, h‐BN, and MoS2. WIREs Comput Mol Sci 2017, 7:e1280. doi: 10.1002/wcms.1280 This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory
A schematic illustration of the oxidation pathway on 2D materials.
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Oxidation of MoS2. (a) AFM images of MoS2 annealing in Ar/O2 mixture at 320°C for 3 h, (b–e) close‐up images of the areas surrounded by dashed lines in the panel (a), (f) schematic drawing of MoS2 with triangular pits, (g) profiles of pits along the dashed lines in (b–e). (Reprinted with permission from Ref . Copyright 2013 American Chemical Society)
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Optical images of mechanically exfoliated MoS2 nanosheets before (a–d) and after (e–h) thermal annealing in air for 1 h at 260°C (e), 300°C (f), 330°C (g), and 400°C (h). (Reprinted with permission from Ref . Copyright 2013 Wiley‐VCH Verlag GmbH & Co.)
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AFM images of monolayer (1L), bilayer (2L), and trilayer (3L) h‐BN after heating in air for 2 h. (Reprinted with permission from Ref . Copyright 2014 ACS AuthorChoice )
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Degradation of phosphorene. (a) AFM image of phosphorene after exfoliation, (b) after a few days under ambient conditions, (c) Raman spectra measured in air at 24, 48, 96, and 120 min after exfoliation, (d) time dependence of the integrated intensity of the Ag2 mode in different conditions, (e) time evolution of the integrated Ag2 mode at different laser fluences. (Reprinted with permission from Ref . Copyright 2015 Nature Publishing Group)
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Oxidation of silicene on Ag (111). (a) XPS line of silicene epitaxially grown on Ag (111), (b) STM topography of silicene with different domains, XPS of silicene exposed to 1000 L of O2 (c), to air for 3 min (d), and to air for 1 day (e). (Reprinted with permission from Ref . Copyright 2013 Wiley‐VCH Verlag GmbH & Co.)
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Oxidation of graphene with and without defects. Upper panel: The adsorption energy for dissociative O2 adsorption on perfect basal plane of graphene (route G) and at a bare four‐atom vacancy (route I); Lower panel: The corresponding geometries of the stable mediate adsorption structures along route I. (Reprinted with permission from Ref . Copyright 2009 )
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Formation of pits in graphene. AFM images of oxidized single‐layer (1L) and double‐layer (2L) graphene: (a) oxidized at 500°C for 2 h with P(O2) = 350 torr, (b) oxidized at 600°C for 40 min with P(O2) = 260 torr. (Reprinted with permission from Ref . Copyright 2008 American Chemical Society)
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Oxidation resistance of graphene coated Cu or Ni. (a) illustration of graphene as a chemically inert diffusion barrier, (b) photograph of graphene coated and uncoated penny after H2O2 treatment for 2 min, (c) photograph of Cu and Cu/Ni foil with and without graphene coating taken before and after annealing in air at 200°C for 4 h. (Reprinted with permission from Ref . Copyright 2011 American Chemical Society)
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Electronic Structure Theory > Density Functional Theory
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