2008
DOI: 10.1021/ja8021686
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Modeling of Graphite Oxide

Abstract: Based on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes well known experimental results. In particular, it explains why it is so difficult to reduce the graphite oxide up to pure graphene. Evolution of the electronic structure of graphite oxide with the coverage change is investigated.

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Cited by 776 publications
(724 citation statements)
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“…On the other hand, GO B exhibited smaller weight losses in the 200-300 and 500-700°C temperature ranges. These results confirm the XRD ones and indicate that overall amounts of oxygen functionalities, their types, and distributions in the GO materials can be tailored by appropriate graphite oxidation parameters in agreement with earlier finding that harsher conditions and longer oxidation times result into an increased ratio of epoxides to hydroxyl groups (Boukhvalov and Katsnelson 2008;Jeong et al 2008). In the same time, the differences observed indicate a variation in the number of GO layers as shown to markedly affect the decomposition of oxygen groups, e.g., ketones and carboxyls remain above 400°C, and they are removed after a 650°C in three-layer GO materials (Acik et al 2011).…”
Section: Thermogravimetric Analysissupporting
confidence: 91%
“…On the other hand, GO B exhibited smaller weight losses in the 200-300 and 500-700°C temperature ranges. These results confirm the XRD ones and indicate that overall amounts of oxygen functionalities, their types, and distributions in the GO materials can be tailored by appropriate graphite oxidation parameters in agreement with earlier finding that harsher conditions and longer oxidation times result into an increased ratio of epoxides to hydroxyl groups (Boukhvalov and Katsnelson 2008;Jeong et al 2008). In the same time, the differences observed indicate a variation in the number of GO layers as shown to markedly affect the decomposition of oxygen groups, e.g., ketones and carboxyls remain above 400°C, and they are removed after a 650°C in three-layer GO materials (Acik et al 2011).…”
Section: Thermogravimetric Analysissupporting
confidence: 91%
“…106 This has also been supported by density functional calculations of GO which predicted that partial oxidation is thermodynamically favored over complete oxidation. 107 …”
Section: Graphene Via Direct Exfoliation Of Graphitementioning
confidence: 99%
“…9 Table II shows that for structures with two epoxides (GO3, GO4, and GO5) an energy gain can be obtained both by clustering, with gain per O atom 0.36 eV (from comparing GO1 and GO4), and by having the epoxide groups on both sides of the graphene instead of one side (gain 0.11 eV) but also that the largest gain is obtained by having the epoxides as nearest neighbors as opposed to next-nearest neighbors (gain 1.21 eV). This is seen independent of DFT method (vdW-DF-cx and PBE) and computational code (QE and GPAW) and can also be seen in literature values.…”
Section: A Oxidized Graphenementioning
confidence: 99%
“…GO has previously been studied [6][7][8][9][10][11] in experiments and by use of calculational tools, including DFT. The GO itself is expected to be reasonably well described 12 by use of semilocal approximations of the exchange and correlation of DFT, such as in the PBE approximation, 19 but for our subsequent studies of chloroform physisorption it is imperative that the dispersive nonlocal interactions be included in a consistent way.…”
Section: Introductionmentioning
confidence: 99%