An accurate empirical method to predict the adsorption strength for π-orbital contained molecules on two dimensional materials

作者：Li, Hongping; Wang, Changwei; Xun, Suhang; He, Jing; Jiang, Wei; Zhang, Ming; Zhu, Wenshuai^*; Li, Huaming^*

来源：Journal of Molecular Graphics and Modelling, 2018, 82: 93-100.

DOI：10.1016/j.jmgm.2018.04.007

• Adsorption strength
• Density functional theory
• Hexagonal boron nitride
• Graphene
• pi-orbital contained molecules

To obtain the adsorption strength is the key point for materials design and parameters optimization in chemical engineering. Here we report a simple but accuracy method to estimate the adsorptive energies by counting the number of pi-orbital involved atoms based on theoretical computations for hexagonal boron nitride (h-BN) and graphene. Computational results by density function theory (DFT) as well as spin-component scaled second-order Moller-Plesset perturbation theory (SCS-MP2) both confirm that the adsorptive energies correlate well with the number of pi-orbital involved atoms for pi-orbital contained molecules. The selected molecules (adsorbates) are commonly used in chemical industry, which contains C, N, S, O atoms. The predicted results for the proposed formulas agree well with the current and previous DFT calculated values both on h-BN and graphene surfaces. Further, it can be also used to predict the adsorptive energies for small pi-orbital contained molecules on BN and carbon nanotubes. The interaction type for these adsorptions is typical pi-pi interaction. Further investigations show that the physical origin of these interactions source from the polar interactions between the adsorbents and adsorbates. Hence, for separation or removal of aromatic molecules, how to modify the aromaticity and polarity of both adsorbents and adsorbates will be the key points for experiments.

• 单位
  江苏大学; 中国石油大学（华东）