h-BN Nanosheets Doped with Transition Metals for Environmental Remediation; A DFT approach and Molecular Docking Analysis

This study compares the catalytic and antimicrobial potential of boron nitride (BN) nanosheets doped with various transition metals-TMs (Co, Cu, Ni, Zr, and Bi). Various characterizations techniques were employed; structural features confirmed via XRD, optical properties that were in deep ultravoilet region accessed through UV-vis, and confirmation of nanosheets were examied through TEM. Evaluation of catalytic activity was accessed to determine the degradation of pollutants. Prepared materials demonstrated significant results that indicate, it can be utilized as efficient nanocatalysts for wastewater management. TMs-doped BN depicted higher bactericidal efficacy against S. aureus compared to E. coli with molecular docking analysis. Density functional theory calculations were also performed to investigate the structural stability and electronic behavior that shows bandgap evolution corroborates well with the experimental trends, exhibiting a diminution of the band gap value with substitutional TM atoms. Moreover, the adsorption energies of NaBH₄ molecule on undoped and TMs doped BN nanosheets are investigated, in which the adsorption energy between the Co-doped BN monolayer and NaBH₄ is greater compared with other doped nanosheets.