Effects of Interlayer Distance and van der Waals Energy on Electrochemical Activation of Partially Reduced Graphite Oxide

2015 ◽  
Vol 173 ◽  
pp. 827-833 ◽  
Author(s):  
Hyun Deog Yoo ◽  
Jong Hyun Jang ◽  
Kyeongjae Cho ◽  
Yongping Zheng ◽  
Yuwon Park ◽  
...  
Keyword(s):  
Graphite Oxide ◽  
Van Der Waals ◽  
Interlayer Distance ◽  
Electrochemical Activation ◽  
Reduced Graphite Oxide

Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using DFT and Machine Learning

2018 ◽  
Author(s):  
Sherif Tawfik ◽  
Olexandr Isayev ◽  
Catherine Stampfl ◽  
Joseph Shapter ◽  
David Winkler ◽  
...  
Keyword(s):  
Machine Learning ◽  
Band Gap ◽  
Density Functional ◽  
2D Materials ◽  
Van Der Waals ◽  
Building Blocks ◽  
Machine Learning Techniques ◽  
Interlayer Distance ◽  
Computational Screening ◽  
Wide Range

Materials constructed from different van der Waals two-dimensional (2D) heterostructures offer a wide range of benefits, but these systems have been little studied because of their experimental and computational complextiy, and because of the very large number of possible combinations of 2D building blocks. The simulation of the interface between two different 2D materials is computationally challenging due to the lattice mismatch problem, which sometimes necessitates the creation of very large simulation cells for performing density-functional theory (DFT) calculations. Here we use a combination of DFT, linear regression and machine learning techniques in order to rapidly determine the interlayer distance between two different 2D heterostructures that are stacked in a bilayer heterostructure, as well as the band gap of the bilayer. Our work provides an excellent proof of concept by quickly and accurately predicting a structural property (the interlayer distance) and an electronic property (the band gap) for a large number of hybrid 2D materials. This work paves the way for rapid computational screening of the vast parameter space of van der Waals heterostructures to identify new hybrid materials with useful and interesting properties.

Synthesis and Characterization of Reduced Graphene Oxide

2013 ◽  
Vol 678 ◽  
pp. 56-60 ◽  
Author(s):  
Cherukutty Ramakrishnan Minitha ◽  
Ramasamy Thangavelu Rajendrakumar
Keyword(s):  
Graphene Oxide ◽  
Reduced Graphene Oxide ◽  
Graphite Oxide ◽  
High Performance ◽  
Structural Changes ◽  
Epoxy Group ◽  
Xrd Analysis ◽  
Si Substrates ◽  
Reduced Graphene ◽  
Reduced Graphite Oxide

Reduced graphene oxide is an excellent candidate for various electronic devices such as high performance gas sensors. In this work Graphene oxide was prepared by oxidizing graphite to form graphite oxide. From XRD analysis the peak around 11.5o confirmed that the oxygen was intercalated into graphite. By using hydrazine hydrate, the epoxy group in graphite oxide was reduced then the solution of reduced graphite oxide (rGO) is exfoliated. Raman spectrum of rGO contains both G band (1580 cm-1), D band (1350 cm-1). The remarkable structural changes reveals that reduction of graphene oxide from the values of ID/IG ratio that increase from 0.727 (GO) to 1.414 (rGO). The exfoliated reduced graphite oxide solution is spin coated on to the SiO2/Si substrates.

Biaxial strain, electric field and interlayer distance-tailored electronic structure and magnetic properties of two-dimensional g-C3N4/Li-adsorbed Cr2Ge2Te6 van der Waals heterostructures

2021 ◽  
Vol 23 (10) ◽  
pp. 6171-6181
Author(s):  
Yaoqi Gao ◽  
Baozeng Zhou ◽  
Xiaocha Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Electric Field ◽  
Van Der Waals ◽  
Interlayer Distance ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Van Der Waals Heterostructures

It is found that the biaxial strain, electric field and interlayer distance can effectively modulate the electronic structure and magnetic properties of two-dimensional van der Waals heterostructures.

Calorimetric study of the low-temperature postradiation polymerization of tetrafluoroethylene in the presence of reduced graphite oxide

2014 ◽  
Vol 48 (1) ◽  
pp. 11-16
Author(s):  
G. A. Kichigina ◽  
P. P. Kushch ◽  
D. P. Kiryukhin ◽  
Yu. M. Shul’ga ◽  
S. A. Baskakov
Keyword(s):  
Low Temperature ◽  
Graphite Oxide ◽  
Calorimetric Study ◽  
Reduced Graphite Oxide

scholarly journals Static and Dynamic Behavior of Polymer/Graphite Oxide Nanocomposites before and after Thermal Reduction

Polymers ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1008
Author(s):  
Kiriaki Chrissopoulou ◽  
Krystalenia Androulaki ◽  
Massimiliano Labardi ◽  
Spiros H. Anastasiadis
Keyword(s):  
Graphite Oxide ◽  
Thermal Reduction ◽  
Polymer Chains ◽  
Solid Surfaces ◽  
Relaxation Processes ◽  
Thermal Transitions ◽  
Reduced Graphite Oxide ◽  
Before And After ◽  
Similarities And Differences ◽  
Thermal Stability Of

Nanocomposites of hyperbranched polymers with graphitic materials are investigated with respect to their structure and thermal properties as well as the dynamics of the polymer probing the effect of the different intercalated or exfoliated structure. Three generations of hyperbranched polyester polyols are mixed with graphite oxide (GO) and the favorable interactions between the polymers and the solid surfaces lead to intercalated structure. The thermal transitions of the confined chains are suppressed, whereas their dynamics show similarities and differences with the dynamics of the neat polymers. The three relaxation processes observed for the neat polymers are observed in the nanohybrids as well, but with different temperature dependencies. Thermal reduction of the graphite oxide in the presence of the polymer to produce reduced graphite oxide (rGO) reveals an increase in the reduction temperature, which is accompanied by decreased thermal stability of the polymer. The de-oxygenation of the graphite oxide leads to the destruction of the intercalated structure and to the dispersion of the rGO layers within the polymeric matrix because of the modification of the interactions between the polymer chains and the surfaces. A significant increase in the conductivity of the resulting nanocomposites, in comparison to both the polymers and the intercalated nanohybrids, indicates the formation of a percolated rGO network.

Effect of graphite oxide structure on the formation of stable self-assembled conductive reduced graphite oxide hydrogel

2014 ◽  
Vol 2 (19) ◽  
pp. 3846 ◽  
Author(s):  
Yang Liu ◽  
Guo-Qiang Qi ◽  
Cheng-Lu Liang ◽  
Rui-Ying Bao ◽  
Wei Yang ◽  
...  
Keyword(s):  
Graphite Oxide ◽  
Oxide Structure ◽  
Reduced Graphite Oxide ◽  
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