Van der Waals enhanced interfacial interaction in cellulose/zinc oxide nanocomposite coupled by graphitic carbon...

In-depth understanding of interfacial property is the key to guiding the synthesis of biomass composites with desired performance. However, the exploration is of great challenge due to limitations of experimental techniques in locating hydrogen, requiring large/good crystals and detecting a weak interaction like van der Waals (vdW). Herein, we experimentally and computationally investigated the composite cellulose/zinc oxide/g-C₃N₄. Hydrothermal synthesis afforded cellulose/ZnO, and then fabricated the ternary composite by adding g-C₃N₄ under ultrasonic condition. Three components are found to co-exist in the composite, and the ZnO nanoparticle is attaching to cellulose and coupling with g-C₃N₄. These experimental findings were corroborated by relativistic DFT calculations. The interfacial coupling is elaborated as contributions of dative bonds, hydrogen bonds and vdW interaction. The vdW is increased by a factor of 4.23 in the ZnO/g-C₃N₄ interface. This improves electron-hole separation and offers prospective application of the composite in photocatalysis, antibacteria and gas sensing.