石墨烯对BPA,4-n-NP分子吸附性能的计算机模拟研究

摘要

采用第一性原理中的密度泛函理论,通过计算机模拟技术研究了双酚A(BPA)和正壬基苯酚(4-n-NP)在还原氧化石墨烯(rGOs)和不同种类氧化石墨烯(GOs)表面的吸附行为.结果表明:两种分子在石墨烯表面的吸附均为物理吸附;rGOs和不同种类GOs对4-n-NP的吸附能力均大于对BPA的吸附,4-n-NP分子中的碳六元环与石墨烯表面的碳六元环之间的π-π相互作用是导致能够较强吸附4-n-NP分子的主要原因;含有两个羟基的GOs对BPA和4-n-NP的吸附能力最强;含有一个羟基和一个羧基的GOs对BPA和4-n-NP的吸附能力最弱.%The adsorption behaviors of bisphenol A(BPA) andn-nonylphenol(4-n-NP) on the surface of reduced graphene oxide(rGOs) or different kinds of graphene oxide were studied by means of computer technology based on the primary principle of the density functional theory. The results indicate that the adsorption of BPA and 4-n-NP on the surface of the graphene are physical adsorption. The adsorption capacity of rGOs and different kinds of GOs to 4-n-NP is greater than that to BPA. The π-π interaction between the carbon six-member rings in the 4-n-NP and the graphene is the main reason causing strong adsorption to 4-n-NP. The GOs with two hydroxyl groups has the best adsorption capacity to BPA and 4-n-NP, while the GOs having a hydroxyl group and a carboxyl group has the worst adsorption capacity.