Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface

Šljivančanin, Željko; Milosević, A; Popović, Zoran S.; Vukajlović, Filip R.

doi:10.1016/j.carbon.2012.12.008

Cited by 55 publications

(49 citation statements)

References 34 publications

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“…The kinetics of agglomeration is governed by diffusion processes, and in case of isolated epoxide and hydroxyl groups on graphene, their diffusion rates are controlled by migration energies of 0.8 eV and 0.5 eV, respectively (ESI). A number of DFT studies have addressed the diffusion and interaction of epoxide and hydroxyl species on graphene, and the results thus far discussed are in agreement with these recent computational works2537394042475253545556. Here, we address in detail the effects played by agglomeration phenomena onto the chemical stability and structure of GO.…”

Section: Resultssupporting

confidence: 79%

Origin of the Chemical and Kinetic Stability of Graphene Oxide

Zhao

Bongiorno

2013

Sci Rep

174

155

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At moderate temperatures (≤ 70°C), thermal reduction of graphene oxide is inefficient and after its synthesis the material enters in a metastable state. Here, first-principles and statistical calculations are used to investigate both the low-temperature processes leading to decomposition of graphene oxide and the role of ageing on the structure and stability of this material. Our study shows that the key factor underlying the stability of graphene oxide is the tendency of the oxygen functionalities to agglomerate and form highly oxidized domains surrounded by areas of pristine graphene. Within the agglomerates of functional groups, the primary decomposition reactions are hindered by both geometrical and energetic factors. The number of reacting sites is reduced by the occurrence of local order in the oxidized domains, and due to the close packing of the oxygen functionalities, the decomposition reactions become – on average – endothermic by more than 0.6 eV.

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Section: Resultssupporting

confidence: 79%

Origin of the Chemical and Kinetic Stability of Graphene Oxide

Zhao

Bongiorno

2013

Sci Rep

174

155

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“…In fact, we carried out the variable cell relaxation in only 2D x-y plane of the GO supercell to determine the optimal cell size in the plane. In the graphene and GO layers, the average C−C and C−O bond lengths were determined to be 1.49 and 1.42 Å, which are comparable with the previous values of 1.51 and 1.42 Å obtained by first-principles calculations [53,54,55]. Using these monolayers of SnS 2 , graphene and GO, we made the supercells for SnS 2 bilayer and hybrid SnS 2 /G and SnS 2 /GO composites with the same sizes to the monolayer supercells, and performed the atomic relaxations to determine the real atomic positions as shown in Figure 1.…”

Section: Hybrid Compositessupporting

confidence: 87%

Two-Dimensional Hybrid Composites of SnS₂ with Graphene and Graphene Oxide for Improving Sodium Storage: A First-Principles Study

Ri¹,

Yu²,

Kim³

et al. 2019

Inorg. Chem.

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Among the recent achievements of sodium-ion battery (SIB) electrode materials, hybridization of two-dimentional (2D) materials is one of the most interesting appointments. In this work, we propose to use the 2D hybrid composites of SnS 2 with graphene or graphene oxide (GO) layers as SIB anode, based on the first-principles calculations of their atomic structures, sodium intercalation energetics and electronic properties. The calculations reveal that graphene or GO film can effectively support not only the stable formation of hetero-interface with the SnS 2 layer but also the easy intercalation of sodium atom with low migration energy and acceptable low volume change. The electronic charge density differences and the local density of state indicate that the electrons are transferred from the graphene or GO layer to the SnS 2 layer, facilitating the formation of hetero-interface and improving the electronic conductance of the semiconducting SnS 2 layer. These 2D hybrid composites of SnS 2 /G or GO are concluded to be more promising candidates for SIB anodes compared with the individual monolayers.

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“…The third one simulates a CAP in the outermost 5 nm of the cell along x. The remaining N = 4 represent DFT-precision regions, namely two Au tips in contact to graphene (≈ 2 Å above an hexagon) and two epoxy groups, which preserve the sp 2 nature of graphene [85] and are of particular interest for e.g. engineering the thermal conductivity [86] or catalytic activity [87] of carbon/graphene-based systems.…”

Section: Large-scale Tb With N>1 Dft-precision Regionsmentioning

confidence: 99%

Multi-scale approach to first-principles electron transport beyond 100 nm

et al. 2019

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Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they are able to capture the different length-scales involved in the device operation, and at the same time describe critical parts such as surfaces, defects, interfaces, gates, and applied bias, on a atomistic, quantum-chemical level. Here we present a multi-scale method which enables calculations of electronic currents in two-dimensional devices larger than 100 nm 2 , where multiple perturbed regions described by density functional theory (DFT) are embedded into an extended unperturbed region described by a DFT-parametrized tight-binding model. We explain the details of the method, provide examples, and point out the main challenges regarding its practical implementation. Finally we apply it to study current propagation in pristine, defected and nanoporous graphene devices, injected by chemically accurate contacts simulating scanning tunneling microscopy probes. arXiv:1812.08054v2 [cond-mat.mes-hall]

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Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface

Cited by 55 publications

References 34 publications

Origin of the Chemical and Kinetic Stability of Graphene Oxide

Origin of the Chemical and Kinetic Stability of Graphene Oxide

Two-Dimensional Hybrid Composites of SnS₂ with Graphene and Graphene Oxide for Improving Sodium Storage: A First-Principles Study

Multi-scale approach to first-principles electron transport beyond 100 nm

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Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface

Cited by 55 publications

References 34 publications

Origin of the Chemical and Kinetic Stability of Graphene Oxide

Origin of the Chemical and Kinetic Stability of Graphene Oxide

Two-Dimensional Hybrid Composites of SnS2 with Graphene and Graphene Oxide for Improving Sodium Storage: A First-Principles Study

Multi-scale approach to first-principles electron transport beyond 100 nm

Contact Info

Product

Resources

About

Two-Dimensional Hybrid Composites of SnS₂ with Graphene and Graphene Oxide for Improving Sodium Storage: A First-Principles Study