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 B36 nanocluster using density functional theory (DFT). Structural optimizations and energetic analyses reveal strong chemisorption for both fluoride and arsenic in the gas phase, with adsorpt...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-07-01
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| Series: | Next Materials |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949822825004277 |
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| Summary: | This work investigates the interaction mechanisms between geogenic (arsenic and fluoride) pollutants and the B36 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 B36, 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 B36, reducing its HOMO-LUMO gap from 1.08 eV to 1.05 eV (B36-F) and 0.93 eV (B36-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 (Ead = −2.23 eV). In comparison, arsenic undergoes a transition to physisorption (Ead = −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 B36 as a potential capture platform for geogenic pollutants. |
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| ISSN: | 2949-8228 |