Heard Kane W J, Bartlam Cian, Williams Christopher D, Zhang Junru, Alwattar Aula A, Little Mark S, Parry Adam V S, Porter Fiona M, Vincent Mark A, Hillier Ian H, Siperstein Flor R, Vijayaraghavan Aravind, Yeates Stephen G, Quayle Peter
School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, U.K.
School of Materials and National Graphene Institute, The University of Manchester, Manchester M13 9PL, U.K.
ACS Omega. 2019 Jan 25;4(1):1969-1981. doi: 10.1021/acsomega.8b03147. eCollection 2019 Jan 31.
This study presents preliminary experimental data suggesting that sodium 4-(pyrene-1-yl)butane-1-sulfonate (PBSA), , an analogue of sodium pyrene-1-sulfonate (PSA), , enhances the stability of aqueous reduced graphene oxide (RGO) graphene dispersions. We find that RGO and exfoliated graphene dispersions prepared in the presence of are approximately double the concentration of those made with commercially available PSA, . Quantum mechanical and molecular dynamics simulations provide key insights into the behavior of these molecules on the graphene surface. The seemingly obvious introduction of a polar sulfonate head group linked via an appropriate alkyl spacer to the aromatic core results in both more efficient binding of to the graphene surface and more efficient solvation of the polar head group by bulk solvent (water). Overall, this improves the stabilization of the graphene flakes by disfavoring dissociation of the stabilizer from the graphene surface and inhibiting reaggregation by electrostatic and steric repulsion. These insights are currently the subject of further investigations in an attempt to develop a rational approach to the design of more effective dispersing agents for rGO and graphene in aqueous solution.
本研究提供了初步实验数据，表明芘-1-磺酸钠（PSA）的类似物4-（芘-1-基）丁烷-1-磺酸钠（PBSA）可增强水性还原氧化石墨烯（RGO）石墨烯分散体的稳定性。我们发现，在PBSA存在下制备的RGO和剥离石墨烯分散体的浓度约为用市售PSA制备的分散体浓度的两倍。量子力学和分子动力学模拟为这些分子在石墨烯表面的行为提供了关键见解。通过合适的烷基间隔基连接到芳香核上的极性磺酸盐头基的看似明显的引入，导致PBSA与石墨烯表面的结合更有效，并且极性头基被本体溶剂（水）更有效地溶剂化。总体而言，这通过不利于稳定剂从石墨烯表面解离并通过静电和空间排斥抑制再聚集，从而提高了石墨烯薄片的稳定性。这些见解目前是进一步研究的主题，旨在开发一种合理的方法来设计用于水溶液中rGO和石墨烯的更有效的分散剂。
