First principles nuclear magnetic resonance signatures of graphene oxide

The Journal of Chemical Physics
Ning LuJinlong Yang

Abstract

Nuclear magnetic resonance (NMR) has been widely used in graphene oxide (GO) structure studies. However, the detailed relationship between its spectroscopic features and the GO structural configuration remains elusive. Based on first principles (13)C chemical shift calculations using the gauge including projector augmented waves method, we provide a reliable spectrum-structure connection. The (13)C chemical shift in GO is found to be very sensitive to the atomic environment, even for the same type of oxidation groups. Factors determining the chemical shifts of epoxy and hydroxy groups have been discussed. GO structures previously reported in the literature have been checked from the NMR point of view. The energetically favorable hydroxy chain structure is not expected to be widely existed in real GO samples according to our NMR simulations. The epoxy pair species we proposed previously is also supported by chemical shift calculations.

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Citations

Sep 7, 2013·The Journal of Chemical Physics·Di YinJinlong Yang
Nov 18, 2011·The Journal of Chemical Physics·Lu WangShengbai B Zhang
Aug 22, 2013·Scientific Reports·Si Zhou, Angelo Bongiorno
Aug 10, 2011·The Journal of Chemical Physics·George W Flynn
Feb 7, 2017·Physical Chemistry Chemical Physics : PCCP·Teng ChenXiangyang Liu
Jul 16, 2013·Physical Chemistry Chemical Physics : PCCP·Elena F Sheka, Nadezhda A Popova
Oct 26, 2011·Physical Chemistry Chemical Physics : PCCP·Lu WangShengbai B Zhang
Jul 18, 2012·Physical Chemistry Chemical Physics : PCCP·Shaobin Tang, Zexing Cao
Feb 28, 2013·Nanoscale·Qing TangZhongfang Chen
Sep 13, 2013·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Yafei DaiJinlong Yang
Jan 28, 2014·ACS Nano·Xi Zhu, Haibin Su
May 23, 2014·Accounts of Chemical Research·Si Zhou, Angelo Bongiorno

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Methods Mentioned

BETA
x-ray photoelectron spectroscopy
NMR

Software Mentioned

CASTEP

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