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

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AudienciaPúblico en generales_ES
CoberturaMéxicoes_ES
Fecha de ingreso2026-10-05T16:32:50Z
Fecha de publicación2025-01-01
ResumenThis 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 \& Aring; (fluoride) and 1.45 \& Aring; (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.es_ES
Doihttps://doi.org/10.1016/j.nxmate.2025.100909es_ES
URIhttps://riuat.uat.edu.mx/handle/123456789/4683
Idiomaenes_ES
EditorialELSEVIERes_ES
RelaciónNext Materialses_ES
URL relacionadohttps://doi.org/10.1016/j.nxmate.2025.100909es_ES
DerechosAcceso abierto (Metadatos de producción científica)es_ES
Licenciahttp://purl.org/coar/access_right/c_abf2es_ES
FuenteNext Materials
Palabra claveBorophenees_ES
Palabra claveGeogenic pollutantses_ES
Palabra claveDFT calculationses_ES
Palabra claveContaminationes_ES
TítuloCapture of geogenic pollutants through Borophene B36: In silico analysis from a DFT approach.es_ES
TipoArtículoes_ES
ArbitradoHa sido Arbitradoes_ES
AutorBrigido-Salvador, Noe
AutorPalomino-Asencio, Luz
AutorCatarino-Centeno, Rafael
AutorRomero-Vazquez, Pricila Betbirai
AutorElvir-Padilla, Laura Gabriela
AutorGarcia-Hernandez, Erwin
AutorBrigido-Salvador, Noees_ES
AutorPalomino-Asencio, Luzes_ES
AutorCatarino-Centeno, Rafaeles_ES
AutorRomero-Vazquez, Pricila Betbiraies_ES
AutorElvir-Padilla, Laura Gabrielaes_ES
AutorGarcia-Hernandez, Erwines_ES
InstituciónUniversidad Autónoma de Tamaulipas
InstituciónUniversidad Autónoma de Tamaulipases_ES
URL relacionadahttps://doi.org/10.1016/j.nxmate.2025.100909
Tipo de artículoIndexado
Tipo de artículoIndexadoes_ES
Volumen8es_ES

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