Revealing the adsorption energy and interface characteristic of cellulose-graphene oxide composites by first-principles calculations

Synthesizing nanocellulose as the matrix with graphene oxide nanosheets as the functional and reinforcing phases can generate high performance biomass based materials. The first-principles calculation has been used to determine the interface structures and interaction mechanisms between cellulose derivatives (cellobiose, cellulose xanthate, hydroxyethyl cellulose and cellulose acetate) and graphene oxide (GO). The results showed that the composite systems are mainly established by hydrogen bonds and van der Waals interactions; The types of cellulose/derivatives and GO both play an important role in the stability of the composite systems through forming various steric effect and hydrogen bond networks; Cellulose derivatives tend to form more hydrogen bonds with GO, producing numerous charge transfer and greater adsorption energy. The steric hindrance is also an important factor affecting the number of hydrogen bonds, the smaller the steric hindrance, the greater the number of hydrogen bonds. This research provides a theoretical guidance for the design and synthesis of highperformance GO@cellulose/derivatives composite systems.