功能化石墨烯对亚甲基蓝染料吸附的密度泛函理论研究

由于染料在食品，印刷，纺织等行业的广泛应用，水中的染料被广泛发现，染料污染是造成水污染的重要原因之一，因此，对于水中染料进行前处理变得尤为重要.石墨烯和功能化石墨烯的吸附性能可以被应用于水中染料的检测和去除.本研究采用密度泛函理论方法详细探讨了纯石墨烯和功能化石墨烯对亚甲基蓝有机染料污染物的吸附机理.研究结果表明，纯的石墨烯和功能化石墨烯表面对亚甲基蓝染料均有一定程度的吸附，其中环氧原子，羧基和羟基功能化的石墨烯对亚甲基蓝的吸附能力较纯石墨烯吸附能力强，其次是环氧，羧基和羟基三者共同功能化的石墨烯吸附能力最强.研究结果有望为石墨烯材料在有机染料的吸附应用方面提供有意义的理论指导.

The adsorption study of functionalized graphenes on methylene blue dyes: density functional theory method

Dyes in water have been widely discovered, and dye pollution is one of the important factors for the water pollution, due to the wide application of dyes in food, printing, textile and other industries. Therefore, pretreatment of dyes in water has become extremely important. The adsorption properties of pure and functionalized graphene can be applied to the detection and removal of dyes in water. In this study, the adsorption mechanism of pure graphene and functionalized graphene on methylene blue (MB) was investigated by density functional theory method. The results showed that pure graphene and functionalized graphene have a certain degree of adsorption of MB, among which the adsorption of functionalized graphenes on MB is stronger than that of pure graphene on MB. There is the strongest adsorption of graphene functionalized with epoxy, carboxyl and hydroxyl three groups. The results are hopeful to provide meaningful theoretical guidance for graphene materials in the adsorption application of organic dyes.