▎ 摘　　要

In this study, graphene oxide (GO) was synthesized and the vibrational properties were characterized for the hydrated and lyofilized GO samples. Computational simulations of GO in water are carried out using a polarizable solute and explicit solvent simulation. A systematic study was carried out for the average number of the hydrogen bonds close to the functional groups of the GO model. Structural, electronic and vibrational properties were investigated by density functional theory (DFT). The simulation clearly shows a large polarization in the GO molecule observed through an increase in the dipole moment value of over 150% relative to the gas phase. We demonstrate the formation of strong hydrogen bonds between water molecules and oxygen functional groups(hydroxyl, carboxyl and epoxides). These strong hydrogen bonds are responsible for the broadening observed in the infrared and Raman spectra. (C) 2021 Elsevier B.V. All rights reserved.