Study of physisorption of aromatic molecules on hydroxylated α-SiO2 (001) surface using dispersion-corrected density functional theory

• Published in: Computational and theoretical chemistry 2023-02, Vol.1220, p.113991, Article 113991
• Main Author: Wang, Xiangjian
• Format: Article
• Language: English
• Subjects: Applied Physics; Aromatic molecules; Hydrogen bond; Physical adsorption; Tillämpad fysik; van der Waals interaction; α-SiO2 surface
• ISSN: 2210-271X; 2210-2728
• DOI: 10.1016/j.comptc.2022.113991

[Display omitted] •The adsorption properties are investigated for a series of aromatic molecules on hydroxylated (001) surface of α-SiO2 using dispersion-correction density functional theory.•Physical interactions are strongly dependent on the kind of aromatic molecules on hydroxylated α-SiO2 surface.•Oxygen-based aromatic molecules are easily to from the hydrogen bond with hydroxylated surface.•Newly SCAN-rVV10 functional shows good performance for their physisorption.•It is believed that this study offers theoretical guideline for the design and application of aromatic molecules in the fields of catalysis, tribology and electronic devices. In this work, the interactions are investigated in a series of aromatic molecules adsorbed on hydroxylated (001) surface of α-SiO2 using density functional theory with dispersion correction. It is observed that the van der Waals interactions are strongly dependent on the kind of aromatic molecules. For the molecules of heavy halogen, it shows the strong interaction compared to that of benzene molecule due to its large electron affinity of aromatic molecules. Oxygen-based aromatic molecules are very active and easily to from weak hydrogen bond with hydroxylated surface at tilted configurations. The interaction can be attributed mainly to the weak hydrogen bond and short-range van der Waals interaction. The magnitude of weak hydrogen bond is comparable with that of van der Waals dispersion interaction of benzene ring at flat configuration. For non-polar aromatic molecules, the flat configuration is more stable due to the strong van der Waals interaction of benzene ring. Newly SCAN-rVV10 functional offers precise description for capturing the medium and long-range van der Waals interaction in adsorbate–surface. This study offers theoretical guideline for the design and application of aromatic-based molecules in the fields of catalysis, tribology and electronic devices.