Theoretical insights into adsorption behaviors and 17O nuclear magnetic resonance investigations of water clusters over xylitol-decorated hexagonal boron nitride

Abstract

The precise modulation of water cluster behavior on material surfaces is critical for numerous technological applications but remains challenging due to the complexity of hydrogen-bonding interactions. This study presents a comprehensive theoretical investigation into the adsorption structures, interaction energetics, and ¹⁷O nuclear magnetic resonance (NMR) spectroscopic signatures of water clusters on both pristine and xylitol-decorated hexagonal boron nitride (h-BN-xyl) surfaces, using density functional theory (DFT) calculations. Results demonstrate that xylitol functionalization drastically enhances the adsorption capacity of h-BN, with interaction energies increasing up to threefold compared to pristine h-BN, which is attributed to the formation of multiple bidirectional hydrogen bonds between the hydroxyl groups of xylitol and the water clusters. Topological and electrostatic potential analyses confirm the introduction of strong, electron-rich adsorption sites on h-BN-xyl. Crucially, ¹⁷O NMR chemical shifts exhibit systematic downfield displacements upon adsorption on h-BN-xyl, indicating a deshielding effect due to reduced electron density on oxygen atoms and a more complex hydrogen-bonding network. This work establishes a robust structure-spectroscopy relationship, highlighting the dual utility of DFT and NMR simulations in deciphering interfacial water dynamics and providing predictive design principles for advanced functional materials in fields such as catalysis, sensing, and environmental technology.