Capture of geogenic pollutants through Borophene B36: In silico analysis from a DFT approach.

This work investigates the interaction mechanisms between geogenic (arsenic and fluoride) pollutants and the B 36 nanocluster using density functional theory (DFT). Structural optimizations and energetic analyses reveal strong chemisorption for both fluoride and arsenic in the gas phase, with adsorption energies of −5.38 eV and −2.83 eV, respectively, and short binding distances of 1.40 Å (fluoride) and 1.45 Å (arsenic). Electronic charge analysis indicates a substantial charge transfer (up to 0.91 |e|) from the adsorbates to B 36 , and molecular electrostatic potential (MEP) and Electron Localization Function (ELF) analyses highlight the formation of covalent bonding interactions. Electronic properties demonstrate that adsorption modifies the electronic structure of pristine B 36 , reducing its HOMO-LUMO gap from 1.08 eV to 1.05 eV (B 36 -F) and 0.93 eV (B 36 -As), and modifying the chemical potential to −2.02 eV and −2.14 eV, respectively, enhancing its reactivity. In an aqueous environment, simulated through explicit and implicit solvation, fluoride maintains its chemisorption nature (E ad = −2.23 eV). In comparison, arsenic undergoes a transition to physisorption (E ad = −1.16 eV), characterized by an increased equilibrium distance and decreased charge transfer. Despite the reduction in interaction energy in water, both systems retain their adsorption capabilities under these conditions, suggesting B 36 as a potential capture platform for geogenic pollutants. • Structural and energetic data show gas-phase chemisorption for F and As, with E ad of −5.38 eV and −2.83 eV, respectively. • Electronic charge analysis demonstrates a significant charge transfer (∼0.91 |e|) from the adsorbates to B 36 . • F retains its chemisorption characteristics in an aqueous environment, whereas As transitions to physisorption. • B 36 exhibits effective adsorption capabilities against geogenic pollutants.