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Updated: Oct 18, 2025
Bacterial Cellulose Spheres that Encapsulate Solid Materials
Published on: February 26, 2021
Experimental and first-principle computational exploration on biomass cellulose/magnesium hydroxide composite: Local
Xin-Yu Wang1, Jing-Heng Nie2, Nian-Dan Zhao3
1Key Laboratory of Bio-based Material Science & Technology (Ministry of Education), College of Material Science and Engineering, Northeast Forestry University, Harbin 150040, China; Key Laboratory of Functional Inorganic Material Chemistry (Ministry of Education), School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, China.
Abstract:
The specification of the local structure and clarification of interfacial interactions of biomass composites is of tremendous significance in synthesizing novel materials and advancing their performance in various demanding applications. However, it remains challenging due to the limitations of experimental techniques, particularly for the manner that biomass composites commonly have hydrogen bonds involved in the vicinity of active sites and interfaces. Herein, the cellulose/Mg(OH)2 nanocomposite has been synthesized via a simple hydrothermal approach and examined by density functional theory (DFT) calculations. The composite exhibits a layered morphology; Mg(OH)2 flakes are around 50 nm in size and well-dispersed. They either anchor onto the cellulose surface or intercalate between layers. The specific composite structure was confirmed theoretically, in line with XRD, SEM and TEM observations. The interfacial interactions were found to be hydrogen bonding. The average adsorption energy per hydroxyl group was computed to be within -0.47 and -0.26 eV for a composite model comprising three cellulose chains and a two-layered Mg(OH)2 cluster. The combined computational/experimental results allow to postulate the antibacterial mechanism of the nanocomposite.
