甲醇在石墨烯负载Pt团簇表面吸附性能的密度泛函理论研究

采用密度泛函理论计算分析了石墨烯的几种形式的缺陷及铂团簇与其结合的稳定构型,并使用该构型分析甲醇在铂上的吸附,与完美石墨烯表面吸附铂和甲醇的情况进行对比.结果表明:铂团簇在缺陷石墨烯表面的吸附强于在完美石墨烯表面的吸附,亦即缺陷石墨烯表面有一定的固定铂团簇的作用.石墨烯缺陷可以提高催化剂铂团簇的稳定性,防止烧结.此外,甲醇在缺陷石墨烯表面的吸附能力低于其在完美石墨烯表面的吸附能力,因其负载的铂与石墨烯表面的碳有较强的结合.

Density Functional Theory Study on the Adsorption Properties of Methanol over the Graphene Supported Pt Clusters

Several forms of graphene defects as well as the stable configurations of platinum cluster combining with the graphene defects were analyzed using the density functional theory calculation in this study. The property of methanol molecule adsorption on platinum cluster supported on these defective graphene surfaces was also investigated and compared with the case of methanol molecule adsorption on platinum cluster supported on the perfect graphene surfaces.The results indicated that the adsorption of the platinum cluster on defective surfaces was stronger than that on the perfect surfaces and defective graphene surfaces,and played an important role in fixing platinum cluster. The graphene defects could improve the stability of platinum cluster and prevent them from sintering. Moreover,the adsorption of methanol on the platinum cluster supported on the defective surfaces was weaker than that on the perfect surfaces as a result of the stronger binding of platinum cluster with the carbon of graphene surface.