Boron nanocluster as a heavy metal adsorbent in aqueous environment: A DFT Study
Introduction
Water pollution is an alarming fact all over the world, which is mainly because of the rapid industrial growth and has an adverse effect on both animals and plants [1]. Water can be polluted in various ways, dye mixing is one of the ways to make water polluted by various pollutants frequently. Development of the large number of textile results the vast use of dyes and the unused dyes are mixed with water and hence water gets polluted, also a little contribution comes from our household uses. Dye contains heavy metals, mainly transition metals, which are toxic. By dissolving in water, these heavy metals enter our food chain. Therefore, in the case of purifying water, one of the main concerns is to adsorb these heavy metal ions on an effective adsorbent [2], [3], [4], [5], [6], [7], [8], [9]. Most alarming heavy metals that causes water pollution are Cd2+, Pb2+, Fe2+/3+, Cu2+, Cr2+ and so on [10], [11], [12], [13]. In dye industries, mordants are used to make the dyes stable on the fabrics [14], [15], [16]. The metals and its compounds that are mainly used as mordant include tannic acid, alum, sodium chloride, chrome alum, urine and certain salts of iron, chromium, aluminum, sodium, copper, iodine, potassium, tungsten and tin. As dyes are used on fabrics in the aqueous system, and after use, residual extra dyes or mordants are mixed in water and produced wastewater [17].
Nanomaterials are the favorable candidate to the researchers as a good adsorbents for pollutants, (like heavy metal ions), because of their admirable adsorption properties as well as large surface to the volume ratio, small size, accuracy and reactivity [18], [19], [20], [21], [22], [23], [24]. In recent years, scientific communities have given huge attention to design nanostructure based absorbent. Some well-known metal-oxides are also promising adsorbent for removing heavy metals from aqueous solution such as magnesium oxide, aluminum oxide, manganese oxide, ferrite oxide, titanium oxide, cerium oxide [10,13,25,26]. Recently, various boron nitride nanocages have developed in the field of various sensing and adsorption application. Experimentally, Jie Li et.al. found boron nitride as an effective adsorbent for removing metal ions and organic pollutants from polluted water [27]. Peng-cheng Lei et.al. performed an experimental study to remove Cr ion from water taking zeolite-4A as an adsorbent, they use an improve implementable processing method in purpose of the synthesis of zeolite-4A [28]. Chitosan composites have been used for adsorbing dyes and heavy metal ions [29]. A combine experimental and density functional theory (DFT) study has been done by Aman Kaura and his co-worker on silver nanoparticles for the detection of Hg ion as well as they also investigated molecular level of the Ag nanoparticle and also demonstrated their colorimetric applicability [30]. Daniel and his co-worker have done a two direction study on modified silica nanoparticle to explore the affinity on cadmium and lead in the case of heavy metal removal in aqueous environment [31]. Therefore, various new and efficient materials searching is an ongoing process for adsorbing heavy metals in aqueous systems.
Boron is an amazing element in the periodic table with unique properties like electron deficiency, SP2 hybridization, large coordination number, short covalent radius and so many [32]. Boron show promising structural properties with high melting point (2300° K) [33], diamond like hardness [34], high ionizing potential compare to nearby element Si and C in periodic table [35]. Carbon like catenation properties, small covalent radius and electron deficiency capable boron atoms to form nanocluster with different shape and size [32,36]. Boron compounds with various geometric configurations have been reported both theoretically and experimentally [37], [38], [39], [40]. Boron nanoclusters (Bn−) where n is up to 25, have been reported by photoelectric spectroscopy and quantum theory calculation [41,42]. The theoretical investigations have described that six membered rings B6 stable and exhibit some fascinating behavior [43,44]. The stability and fascinating properties of boron compound make it interesting to the researcher's community [36,45]. Both experimental and theoretical investigation have displayed that B36 with hexagonal holes configuration is stable [46]. Over last decade, various boron compounds have been proposed for adsorbing gas molecules, drug molecules and heavy metals [47], [48], [49]. The adsorption process of CO and NO on B40 has studied using density functional theory [50]. Boron B80 fullerene structure exhibits good adsorption behavior towards H2, N2, NH4 and NO2 [51]. Very recently, B35 another boron compound has been proposed theoretically as potential absorber for adsorbing NO, NO2, N2O, NH3 gasses [52].
In this study, we have investigated the adsorption phenomenon of boron nanoclusters (B6) with hexagonal vacancy for effective adsorption of metal ions tungsten (W6+), cadmium (Cd2+), and chromium (Cr2+). For systematic computational study, we consider B6 nanocluster containing a hexagonal hole and also the solvation effects. The structural stability along with their thermodynamic, electrical and optical properties has been investigated for the better understanding of the adsorption phenomena.
Section snippets
Density functional theory (DFT)
In computational modeling and simulation of materials, DFT has become one of the routinely used quantum mechanical method for examining the electronic structure of any real many electron systems, particularly molecules and the condensed phases of solids [53], [54], [55], [56]. Based on the Thomas-Fermi (TF) model in density functional theory electron density (charge density of electrons) is considered as a fundamental variable instead of the wave function as used to solve Schrodinger equation
Charge distribution
All the geometrically optimized structures in our study have been obtained by quantum mechanical simulation using density functional theory with B3LYP exchange correlation functional and SDD as well as LanL2DZ basis sets. We have represented different data for both the basis sets (SDD and LANL2DZ) with some comparison throughout the article. But SDD was our base basis set for all cases in representing graphical data. These optimized structures in aqueous solution are the global minimum energy
Conclusions
To remove the alarming presence of different heavy metal ions that are mingling with water in various way and making the water polluted there is an ever-growing search for new adsorbent materials. Our aim was to study the adsorption properties of heavy metal ions including tungsten (W6+), cadmium (Cd2+) and chromium (Cr2+) that polluted water in several ways on the surface of B6 nanocluster. We found that the adsorption energy have a range from −4.65 eV (−5.42 eV for LanL2DZ) to −16.51 eV
CRediT authorship contribution statement
: Visualization, Investigation, Formal analysis, Writing – original draft. Md Kamal Hossain: Conceptualization, Methodology, Writing – review & editing. Debashis Roy: Formal analysis, Validation, Writing – review & editing. Farid Ahmed: Project administration, Software, Resources, Supervision, Data curation, Writing – review & editing.
Declaration of Competing Interest
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Acknowledgements
We thankfully acknowledges the Higher Education Quality Enhancement Program (HEQEP) subproject CP-3415, University Grant Commission (UGC) of Bangladesh and the World Bank for the financial assistance to set up the Computational Physics (CP) Research Lab in the Department of Physics at Jahangirnagar University.
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