Adsorption of water on fluorinated graphene
Adsorption of water on fluorinated graphene
复制标题
氟化石墨烯对水的吸附
DOI：
10.1016/j.jpcs.2018.08.030
复制
发表时间：
2019
影响因子：
4
通讯作者：
Yoshiyuki Kawazoe
中科院分区：
文献类型：
--
作者：
Yong Yang;Fuchi Liu;Yoshiyuki Kawazoe
在本文中，我们使用最先进的第一性原理方法在密度泛函理论（DFT）的框架内研究了水单体在氟化石墨烯上的吸附。用四种不同的方法描述水分子与碳表面的货车德瓦尔斯（vdW）相互作用：在广义梯度近似（GGA）下的传统DFT计算，以及三种附加的方法，分别用半经验DFT-D2方法、原始货车德瓦尔斯密度泛函（vdW-DF）方法及其一种变体。考虑了两种情况，共四种吸附构型。与纯石墨烯相比，水在氟化石墨烯上的吸附能显著增加，水分子的偶极矩取向发生了显著变化.发现最稳定的构型位于与F键合的C原子的顶位正上方，水分子的偶极矩自发地沿表面法线沿着排列。
In this paper, we investigate the adsorption of water monomer on fluorinated graphene using state-of-the-art.first-principles methods within the framework of density functional theory (DFT). Four different types of.methods are employed to describe the van der Waals (vdW) interactions between water molecule and the carbon.surface: The traditional DFT calculations within the generalized gradient approximation (GGA), and three additional.types of calculations using respectively the semi-empirical DFT-D2 method, the original van der Waals.density functional (vdW-DF) method, and one of its variants. Two situations and totally four adsorption configurations.are considered. Compared with the adsorption on pristine graphene, the adsorption energies of water.on fluorinated graphene are significantly increased, and the orientations of water diploe moment are notably.changed. The most stable configuration is found to stay right above the top site of the C atom which is bonded.with F, and the dipole moment of water molecule aligns spontaneously along the surface normal.