Comparative study the impact of single and double vacancy defects in BC3 fragment on the acetaminophen detection

https://doi.org/10.1016/j.inoche.2021.108880Get rights and content

Highlights

  • BC3 is not highly sensitive against AP presence regarding weak interactions.

  • The adsorption energy of AP drug on the DV-BC3 and SV- BC3 surface is high.

  • A considerable change of band gap and work function of defective BC3 was observed.

Abstract

Ab initio computations were used to study the interaction of perfect and defected single layer fragment of boron carbide (BC3) with typical acetaminophen (AP) drug. According to the results, no significant interaction was observed amongst BC3 fragment and AP drug with adsorption energy range about −4 to −6 kcal/mol. As well as, the electrical band gap and work function were changed slightly during AP drug adsorption. Accordingly, we investigated the effect of single vacancy (SV) and double vacancy (DV) defect in perfect BC3 monolayer to know whether these modifications can improve the strength of the interaction with AP drug. Based on the computations, the energy of adsorption for AP molecules on DV-BC3 and SV- BC3 surfaces were around −15.32 and –23.78 kcal/mol, respectively. The adsorption of AP caused a significant shift in band gap (above 31%) and work function (above 35%) values of DV-BC3 and SV-BC3, while the adsorption of AP on perfect BC3 only changed the bandgap but not the work function. In addition, the DV-BC3 was interacting significantly with AP drugs in different mediums with higher dielectric constants by the energy of adsorption range above −35 kcal/mol. Finally, the lower value of recovery time of about 769 ms shows that the AP drug was desorption easily from DV-BC3.

Introduction

Social development criteria such as education, lifestyle, and better medicines have promoted human health standards during the last 50 years [1]. However, there has been an increase in the usage of pharmaceuticals for lengthening life and also to treat a variety of diseases [2]. Acetaminophen (AP) (N-acetyl-P-aminophenol) is a conventional painkillers drug that has been widely used to diminish fever and pain [3]. The AP disposal in wastewater and groundwater has been an environmental concern during the last decades [4]. According to analytical chemistry literature, the detection concentration range of AP is about 100–1000 to ng−1, which challenges it as an emerging wastewater treatment concern worldwide [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15]. Additionally, increasing AP value in drinking water has resulted in serious diseases, including heart, gastro-intestine, and kidney disorders [16], [17], [18], [19], [20]. Furthermore, the AP overdose may lead to health hepato- and nephrotoxic [21], [22]. AP detection in water and wastewater is crucial regarding the mentioned health concerns challenges, and a straightforward and simple method of AP detection is critical. Based on the above-mentioned we needed to development of new materials and methods for the detection of AP drugs in biological and other samples. Conventional analytical methods of AP detection pharmaceutical and biological media include spectrophotometry [23], High Performance Liquid Chromatography (HPLC) [24], Gas Chromatography (GC) [25], Titrimetry [26], and Chemiluminescence [27]. An efficient and appropriate extraction process is a requisite of all the above-mentioned methods before the detection procedure. Although mentioned detection techniques often meet the standard requirements in miscellaneous samples, the intricate procedure and high costs may limit their widespread application. Nanostructures are considered as efficient and promising tools to detect chemical moieties based on their specificities, namely, being highly stable, considerably high specific surface area, and being highly biocompatible [28], [29], [30]. According to the literature, many studies have been conducted based on their specific adjustable features and their exclusive application [31]. Nanomaterial-based detectors have been widely investigated regarding their high sensitivity, low response time, low cost, and capability of direct detection of AP in real-time.

Carbon-based nanocomposites are potential candidates to act as effective materials in detection, energy storage, and composites. It worth mentioning that these applications do not limit to one component carbon-based fragments, but also various researchers have employed multicomponent fragments containing B and N atoms [32], [33]. The aforementioned BCN single layers, with different formulas such as BN, BC2N, and BC3, exhibit remarkable electronic features for specific uses [34]. The Existence and stability of BC3 nanostructures were confirmed via experimental (arch-discharge) and theoretical (first principle calculations) approaches [35], [36], [37]. In addition to the substitution of B atoms in carbon nanotubes and creating stable structure BC3 nanodomains, there are reliable experimental and computational pieces of evidence that confirm this structure [38], [39]. Firmly speaking, to investigate the stability of BC3 fragment, akin justifications have been reported. In order to investigate the configurational and electronic properties of BC3 fragments, different theoretical methods have been introduced [40], [41], [42]. It should be mentioned that nearly all kinds of BC3 fragments as well as nanotube peers, including (n, 0) zigzag and (n, n) armchairs, are categorized as small-gap semiconductors [43]. Similar to other fragments, throughout the synthesis process or due to stresses that existed in accessible BC3 fragments, some deformity can be introduced to the structure [44], [45]. Antisites, topological and vacancies defects are amongst the most commonly described ones. These imperfections usually lead to mechanical, electronic, and optical characteristics of nanostructures. Moreover, Stone-Wales (SW), an intriguing kind of defect, which is created by rotating a chemical bond by 90°, is by and large reported in carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) [46], [47], [48], [49], [50], [51], [52].

In the present study, the adsorption behavior of AP drug on both perfect and defected BC3 fragment substrates toward AP adsorption was studied via first-principle calculations (DFT). Considering the feasibility of the aforementioned fragments to act as sensors is targeted as well. The effect of dielectric constant, as the main factor specifying the solvent specificities, on the tendency of AP adsorbate toward BC3 fragment was determined. Finally, the mechanistic study of the adsorption process was done by applied NICS computations.

Section snippets

Computational details

Density functional theory (DFT) calculations were employed for quantum mechanics computations via GAMESS program package [53]. The level of M06-2X/6-31G (d) was used to geometrically optimize all nanotube structures [54]. Furthermore, GIAO- M06-2X/6-31G (d) was used to determine the aromaticity of the nanotubes via nucleus independent chemical shift (NICS) method at the molecule’s center and the axes of the nanotube to study the shielding impact of the entire tube. The following formula defines

AP drug adsorption on the perfect BC3 fragment

To investigate the adsorption behavior of the adsorbent, the AP drug interaction with the surface of perfect BC3 was evaluated. The adsorption behavior of BC3 for AP molecule can answer the question of whether this nanostructure is capable of adsorption and detection of AP drug. Similar to main 2D grapheme and BN fragments, BC3 fragment possesses a hexagonal lattice. As can be seen in Fig. 1, BC3 unit cell consists of six C atoms and two B atoms. According to optimized geometry data, the B–C

Conclusion

In order to inspection the behavior SV-BC3 and DV-BC3 fragment for the interaction of AP molecule in the both gas and solvent medium. The major conclusions are provided below:

  • i)

    By evaluating the values of energy of adsorption, one can conclude that both vacancy defects in BC3 fragments enhanced the interaction with AP drug.

  • ii)

    The DV-BC3 and SV-BC3 fragments can act both work function and electrical type sensors, while the perfect structure is solely an electrical sensor.

  • iii)

    It can be used the magnetic

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.

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      Citation Excerpt :

      Although most commonly used production methods of 2D materials such as chemical vapor deposition (VCD), atomic layer deposition (ALD), micromechanical cleavage, and molecular beam epitaxy (MBE) have been performed to obtain optimal 2D layered materials [2,3,10], the fine control of the number and structure as well as the developments of production methods of BC3 monolayers remain a major challenge [67], as the BC3 monolayers were successfully grown on the NbB2 (0001) surface by carbon-substituted technique in a boron honeycomb [22–24]. In addition, most aforementioned applications of BC3 monolayers require the BC3 monolayers to keep structural integrity and absence of various defects [40–43,45–65]. However, various inevitable defects exist in the synthesis of 2D materials despite of what the production methods used [68], and the production of BC3 monolayers is not certainly exceptional.

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