Applied Surface Science, ( ISI ), Volume (451), No (1), Year (2018-9) , Pages (112-120)

Title : ( Graphene oxide nanosheets synthesized by ultrasound: Experiment versus MD simulation )

Authors: bibi asma esmaeili , Mohammad Hassan Entezari , Elaheh Kafshdare Goharshadi ,

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Graphene oxide nanosheets were synthesized via facile and fast procedure by ultrasonic bath (GO-U). The specific surface area, number of layers and other interesting parameters of these samples were compared with graphene oxide prepared by classical method (GO-C). Seven techniques including UV–Vis spec-troscopy, Fourier transform infrared spectroscopy, X-ray diffraction (XRD), transmission electron micro-scopy, thermal gravimetric (TG) analysis, BET surface area, and Raman spectroscopy were used to characterize the GO samples. According to XRD analysis, GO-U samples showed fewer layers than GO-C samples. The TG analysis indicated that the graphene oxide prepared with 20 min ultrasonic irradiation (GO-U20) has more oxygen-containing functional groups on its surface and edges with respect to that of 50 min sonication (GO-U50). The BET specific surface area indicated that GO-U20 showed larger surface area than that of GO-U50. The binding energy, deformation energy, and formation energy were calculated for GO structures as a function of OH groups with different O/C ratios using molecular dynamics (MD) simulation. The MD results showed that the GO with higher O/C and less OH groups has lower binding energy. This theoretical result confirmed the experimental data that GO-U20 has more chance to attach oxygen-containing func-tional groups than that of GO-U50.


, Graphene oxide nanosheet, Bath ultrasonic irradiation, MD simulation, Specific surface area
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author = {Esmaeili, Bibi Asma and Entezari, Mohammad Hassan and Kafshdare Goharshadi, Elaheh},
title = {Graphene oxide nanosheets synthesized by ultrasound: Experiment versus MD simulation},
journal = {Applied Surface Science},
year = {2018},
volume = {451},
number = {1},
month = {September},
issn = {0169-4332},
pages = {112--120},
numpages = {8},
keywords = {Graphene oxide nanosheet; Bath ultrasonic irradiation; MD simulation; Specific surface area},


%0 Journal Article
%T Graphene oxide nanosheets synthesized by ultrasound: Experiment versus MD simulation
%A Esmaeili, Bibi Asma
%A Entezari, Mohammad Hassan
%A Kafshdare Goharshadi, Elaheh
%J Applied Surface Science
%@ 0169-4332
%D 2018