• 文献标题:   Adsorption of graphene oxide with cellulose acetate: insights from DFT
  • 文献类型:   Article
  • 作  者:   ZHANG HW, DING LY, ZHANG YM, WU T, LI Q
  • 作者关键词:   absorption, cellulose acetate, graphene oxide, density functional theory, castep
  • 出版物名称:   MOLECULAR PHYSICS
  • ISSN:   0026-8976 EI 1362-3028
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.1080/00268976.2022.2044083 EA FEB 2022
  • 出版年:   2022

▎ 摘  要

Cellulose acetate(CA)/graphene oxide (GO) composites have been widely used in the drug development and biosensing due to its excellent biocompatibility and strength. It is important to study their adsorption mechanisms for the application of CA/GO in detail. Here, the interaction between GO and CA was described by DFT simulations, and CA/GO composite films were characterised using tensile testing and FTIR spectroscopy. DFT calculations indicated that there is no chemical bonding between CA and GO adsorption but hydrogen bonding from hydroxyl groups facilitates the adsorption process. FTIR of CA/GO results show that the characteristic peaks of hydroxyl groups in the composite film is shifted towards high frequencies compared to the pure CA film, which is a strong evidence of hydrogen bonding of hydroxyl groups during the adsorption process. The tensile test results indicate that hydrogen bonds contribute to the tensile strength and elastic modulus of the CA/GO composite film.