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• W3136272395 endingPage "130302" @default.
• W3136272395 startingPage "130302" @default.
• W3136272395 abstract "• Adsorption behavior of the boron nanocluster (B6) has been studied by DFT method. • The pure and metals adsorbed B6 clusters are stable and energetically favorable. • Metal ions are adsorbed on B6 nanocluster through chemisorption. • B6 is a promising adsorbent for heavy metals in aqueous environment. Nanomaterials are frequently used in next generation wastewater treatment technology, such as the removal of heavy metal ions from wastewater, because of their outstanding adsorption properties and due to their large surface to volume ratio. Boron nanoclusters are newly synthesized nanomaterial with potential applications in energy storage devices, sensors and could possibly be used in wastewater treatment for the removal of heavy metal ions. In our study, we reported the adsorption properties of boron nanocluster (B 6 ), consisting of six boron atoms to realize its potential application in adsorbing heavy metal ions (W 6+ , Cd 2+ , Cr 2+ ). All the calculations have been carried out by employing DFT and TD-DFT methods using B3LYP exchange correlation functional and also considering solvation effects as well as two different basis sets, SDD and LanL2DZ. The calculated adsorption energies have a range from -4.65 eV (-5.42 eV for LanL2DZ) to -16.51 eV (-16.40 eV for LanL2DZ) when B 6 nanocluster adsorbed metal ions in fashion of pyramidal and bi-pyramidal. These greater adsorption energies showed that the complex clusters are formed through chemisorption process and this is promising for removing heavy metal ions. The structural, thermal, optical, electrical and orbital analysis have also been performed in this study to provide a microscopic insight about the adsorption phenomena." @default.
• W3136272395 created "2021-03-29" @default.
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• W3136272395 date "2021-08-01" @default.
• W3136272395 modified "2023-10-02" @default.
• W3136272395 title "Boron nanocluster as a heavy metal adsorbent in aqueous environment: A DFT Study" @default.
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• W3136272395 doi "https://doi.org/10.1016/j.molstruc.2021.130302" @default.
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