The use of nanoparticles (NPs) to modify the surface of cotton fabric is a promising approach to endowing the material with a set of desirable characteristics that can significantly expand the functionality, wear comfort, and service life of textile products. Herein, two approaches to modifying the surface of hexagonal boron nitride (h-BN) NPs with a hollow core and a smooth surface by treatment with maleic anhydride (MA) and diethylene triamine (DETA) were studied. The DETA and MA absorption on the surface of h-BN and the interaction of surface-modified h-NPs with cellulose as the main component of cotton were modeled using density functional theory with the extended Perdew-Burke-Ernzerhof functional. Theoretical modeling showed that the use of DETA as a binder agent can increase the adhesion strength of BN NPs to textile fabric due to the simultaneous hydrogen bonds with cellulose and BN. Due to the difference in zeta potentials (-38.4 vs -25.8 eV), MA-modified h-BN NPs form a stable suspension, while DETA-modified BN NPs tend to agglomerate. Cotton fabric coated with surface-modified NPs exhibits an excellent wash resistance and high hydrophobicity with a water contact angle of 135° (BN-MA) and 146° (BN-DETA). Compared to the original textile material, treatment with MA- and DETA-modified h-BN NPs increases heat resistance by 10% (BN-MA fabric) and 15% (BN-DETA fabric). Cotton fabrics coated with DETA- and MA-modified BN NPs show enhanced antibacterial activity against Escherichia coli U20 and Staphylococcus aureus strains and completely prevent the formation of an E. coli biofilm. The obtained results are important for the further development of fabrics for sports and medical clothing as well as wound dressings.
Keywords: BN nanoparticles; DFT calculations; UV protection; antibacterial properties; surface functionalization; textile; thermal stability; wettability.