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.
Keywords: Biomass cellulose; DFT calculations; Interfacial structure; g-C(3)N(4)-based material; van der Waals.
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