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 BN nanosheets doped with various transition metals-TMs (Co, Cu, Ni, Zr, and Bi). Evaluation of catalytic activity demonstrated that prepared products can be used 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 of samples. It was found that the band gap 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