Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation

https://doi.org/10.1016/j.comptc.2022.113935Get rights and content

Highlights

  • DFT is employed for investigating how the acetone (ACT) molecule is adsorbed on the o-B2N2 monolayer.

  • A relationship is established between the sensor response (R) and its Eg.

  • ACT interacts strongly with the o-B2N2ML with the energy of adsorption of −17.82 kcal/mol.

  • The sensor recovery time is 428 s, which is similar to the experimental value.

Abstract

In recent years, the removal of various organic solvents from different mediums, particularly through nano-structured materials, has an important place in various industries, for example in producing novel versatile nano-adsorbents. Within this work, dispersion-corrected DFT is employed for investigating how the acetone (ACT) molecule is adsorbed on the o-B2N2 monolayer (o-B2N2ML) because computational methods have been considered as powerful tools to explore molecular systems at the atomic level and to explore the nature of interactions. Here, by investigating charge transports, density of states, electronic/energy properties, and orbitals, the experimental observations are inspected at the molecular level. A relationship is established between the sensor response (R) and its Eg (the energy gap between the HOMO and the LUMO). ACT interacts strongly with the o-B2N2ML with the energy of adsorption of −17.82 kcal/mol. The adsorption of ACT on o-B2N2ML is a strong physical adsorption. After ACT is adsorbed, there is an increase in the conductivity of these systems, which makes the application of o-B2N2ML as an electrical gas sensor possible. The sensor recovery time is 428 s, which is similar to the experimental value.

Introduction

A one class of chemical compounds are organic solvents (OSs) with widespread applications, particularly in different industries [1], [2], [3], [4], [5]. Ketones, aromatics, ethers, and alcohols are well-known OSs, which are used in perfumes, detergents, paints, dyes and so on [6], [7], [8], [9], [10]. One of commonly used substances is acetone (ACT) which belongs to the ketones group and since it is highly polar, it has been used a solvent for most organic compounds [11], [12], [13], [14], [15], [16]. With the chemical formula of (CH3)2CO, ACT is a colorless and flammable liquid with a pungent odor [17], [18], [19], [20], [21], [22]. ACT is generated during diabetic ketoacidosis by metabolism to produce energy when glucose is unavailable [23], [24], [25]. Although ACT is not considered as a carcinogen, inhaling ACT and prolonged exposure to it might results in damages to the nerves [26], [27], [28].

A lot of efforts have been recently put into developing structures for detecting and adsorbing ACT since it has significantly polluted the atmosphere and it is recognized as one of the most significant non-methane contaminants [29]. In several theoretical and experimental pieces of research, researchers investigated the interaction between ACT and carbon-based nanostructured, for example carbon nanotubes (CNTs) and graphene (Gr) [29], [30], [31], [32], [33], [34], [35], [36]. In another piece of research, Ganji et al. inspected the adsorption of ACT by the Pt-doped and pure Gr [37], [38], [39], [40] by performing van der Waals-corrected DFT computations. They found that the adsorption of ACT onto the Pt-doped Gr was accompanied by a strong binding energy (−5.277 eV) and demonstrated that there was a 16-fold increase in the adsorption energy in contrast with the pure Gr.

Among others, 2D nano-structures have widespread applications as encouraging gas sensing devices in order to detect various harmful gasses [41], [42], [43], [44], [45], [46], [47], [48], [49], [50]. This is because 2D nano-structures have unique properties such as cost effectiveness, great charge accumulation/donation mechanism, quick response and recovery, and large surface-to-volume ratio [51], [52], [53], [54], [55], [56], [57]. Nevertheless, interaction between most 2D nano-structures, for instance Gr or h-BN sheets, and the incident gasses is weak, thus producing a signal which is not detectable [58], [59], [60], [61], [62], [63], [64]. Therefore, 2D nano-structures other than Gr must be designed and synthesized which have the ability to anchor incident gasses more strongly.

One of the classes of layers materials is 2D h-BN and it is identical to graphite and it possesses a stable monolayer form which is known as white Gr [65], [66]. 2D h-BN is an insulator and it has a high energy gap (also known as band gap) (∼6 eV) with widespread applications in electronic devices [65], [67], [68], [69]. However, since the energy gap of h-BN is high, it is impossible to properly use it. Moreover, a high mechanical strain is required to tune the electronic features of such materials, which lead to deformations in its structure [70]. Hence, an alternative allotrope of BN with B-B and Nsingle bondN bonds has been proposed theoretically. A polymorph of the BN monolayer was predicted theoretically in an orthorhombic structure (o-B2N2) by Demirci et al. [71]. They showed the thermal and dynamic stability of this structure and showed that its energy gap is 0.64 eV, whose electronic structure is different in contrast to that of h-BN.

Engineering objectives at altering the electronic band gap properties of the 2D nanomaterial for applying an sensor application. This o-B2N2-based device offers an excellent and unique low-dimensional physics compared to isotropic 2D materials. Hence, it may open doors for directional dependent novel nanoscale device applications such as applications in optoelectronics, electronics, magneto-transport, anisotropic electrical transport, thermoelectric, ferroelectric, piezoelectric, and molecular detection. Within this work, first-principles DFT computations were undertaken for inspecting the electronic, structural, and ACT sensing properties of the o-B2N2ML. Our van der Waals-corrected computations demonstrated the effective interaction between the o-B2N2ML and ACT.

Section snippets

Computational methods

The GAMESS software package, which is utilized for the first‐principles modeling of complex molecular systems, was ran to undertake all of the calculations [72]. The B3LYP-6-31G* with van der Waals-corrected DFT-D3 was utilized to perform the analyses, including electronic, charge transport, and energy as well as natural bond orbitals (NBO) and structural optimizations. B3LYP-6-31G* is capable of correcting the basis set superposition errors (BSSE) and is capable of simulating interactions

Electronic and structural properties of o-B2N2ML

The fully relaxed structure of 2D o-B2N2ML is shown in Fig. 1. The lattice parameters of the 2-D orthorhombic structure, which were consistent with those of a previous research study (a = 4.57 Å and b = 2.50 Å) [24], were a × b = 4.58 × 2.50 Å2 and the bond length of Nsingle bondN, B-N, and B-B was 1.44, 1.44, and 1.71 Å respectively. Moreover, the structure of the o-B2N2ML had similar Nsingle bondN and Bsingle bondN bond lengths. Hence, the bond length of Bsingle bondB was substantially longer than the bong length of Bsingle bondN and Nsingle bondN. Hence,

Conclusions

In this work, first-principles DFT computations were undertaken for investigating the charge transfer, sensing capability, and structural and electronic properties of the o-B2N2ML, particularly in detecting ACT. The ACT/o-B2N2 structure with the most stability was one in which ACT was adsorbed with its O atom on a B atom in B4N2 ring with Ead of −17.82 kcal/mol. The HOMO and LUMO energy level after ACT adsorption were changed from −4.05 and −2.36 eV to −3.21 and −2.45 eV, respectively. Also,

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.

References (85)

  • M. Cao et al.

    Comprehensive study of the encapsulation of Lomustine anticancer drug into single walled carbon nanotubes (SWCNTs): Solvent effects, molecular conformations, electronic properties and intramolecular hydrogen bond strength

    J. Mol. Liq.

    (2020)
  • M. Noei et al.

    Ethyl benzene detection by BN nanotube: DFT studies

    J. Saud. Chem. Soci.

    (2017)
  • D. Ma et al.

    The adsorption of CO and NO on the MoS2 monolayer doped with Au, Pt, Pd, or Ni: A first-principles study

    Appl. Surf. Sci.

    (2016)
  • M. Yang et al.

    Research on microscale skull grinding temperature field under different cooling conditions

    Appl. Therm. Eng.

    (2017)
  • H. Raissi et al.

    The effects of substitutions on structure, electron density, resonance and intramolecular hydrogen bonding strength in 3-mercapto-propenethial

    J. Mol. Struct. (Thoechem)

    (2010)
  • Z. Said et al.

    Recent advances on improved optical, thermal, and radiative characteristics of plasmonic nanofluids: Academic insights and perspectives

    Sol. Energy Mater. Sol. Cells

    (2022)
  • X. Cui et al.

    Grindability of titanium alloy using cryogenic nanolubricant minimum quantity lubrication

    J. Manuf. Process.

    (2022)
  • E. Mirhaji et al.

    Boron nitride nanotubes as a nanotransporter for anti-cancer docetaxel drug in water/ethanol solution

    J. Mol. Liq.

    (2018)
  • A.E. Anqi et al.

    Effect of combined air cooling and nano enhanced phase change materials on thermal management of lithium-ion batteries

    J. Storage Mater.

    (2022)
  • S. Noorizadeh et al.

    Formaldehyde adsorption on pristine, Al-doped and mono-vacancy defected boron nitride nanosheets: a first principles study

    Comput. Mater. Sci.

    (2012)
  • H. Cui et al.

    First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger

    Appl. Surf. Sci.

    (2019)
  • Y. Mo et al.

    Acetone adsorption to (BeO)12, (MgO)12 and (ZnO)12 nanoparticles and their graphene composites: A density functional theory (DFT) study

    Appl. Surf. Sci.

    (2019)
  • M. Eslami et al.

    DNA nucleobase interaction with graphene like BC3 nano-sheet based on density functional theory calculations

    Thin Solid Films

    (2015)
  • A.A. Peyghan et al.

    The alkali and alkaline earth metal doped ZnO nanotubes: DFT studies

    Physica B

    (2014)
  • H. Yang et al.

    Promoting sensitivity and selectivity of HCHO sensor based on strained InP3 monolayer: A DFT study

    Appl. Surf. Sci.

    (2018)
  • A. Covington

    Physical chemistry of organic solvent systems

    (2012)
  • M. Buonomenna et al.

    Organic solvent nanofiltration in pharmaceutical industry

    Sep. Purif. Rev.

    (2015)
  • W. Dang et al.

    A Semi-Supervised Extreme Learning Machine Algorithm Based on the New Weighted Kernel for Machine Smell

    Appl. Sci.

    (2022)
  • L. Tang et al.

    Biological stability of water-based cutting fluids: Progress and application

    Chinese J. Mech. Eng.

    (2022)
  • Y. Yang et al.

    Machinability of ultrasonic vibration assisted micro-grinding in biological bone using nanolubricant

    Front. Mech. Eng.

    (2022)
  • C. Barragán-Martínez et al.

    Organic solvents as risk factor for autoimmune diseases: a systematic review and meta-analysis

    PLoS ONE

    (2012)
  • W. Ding et al.

    Metabolic engineering of threonine catabolism enables Saccharomyces cerevisiae to produce propionate under aerobic conditions

    Biotechnol. J.

    (2022)
  • D. Kazachkin et al.

    Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures: a combined temperature programmed desorption and theoretical study

    Langmuir

    (2008)
  • S. Lu et al.

    An Improved Algorithm of Drift Compensation for Olfactory Sensors

    Appl. Sci.

    (2022)
  • W.-F. Lai et al.

    Property-tuneable microgels fabricated by using flow-focusing microfluidic geometry for bioactive agent delivery

    Pharmaceutics

    (2021)
  • X. Wang et al.

    Influence of texture shape and arrangement on nanofluid minimum quantity lubrication turning

    Int. J. Adv. Manuf. Technol.

    (2022)
  • X. Cui et al.

    A comparative assessment of force, temperature and wheel wear in sustainable grinding aerospace alloy using bio-lubricant

    Front. Mech. Eng.

    (2022)
  • E. Bingham et al.
    (2012)
  • Y. Chang et al.

    Elevated pressure and temperature effects on flammability hazard assessment for acetone and water solutions

    J. Therm. Anal. Calorim.

    (2009)
  • W.-F. Lai

    Development of hydrogels with self-healing properties for delivery of bioactive agents

    Mol. Pharm.

    (2021)
  • Y. Choi et al.

    Student’s perception and expectation towards pharmacy education: a qualitative study of pharmacy students in a developing country

    Indian J. Pharm. Educ. Res.

    (2021)
  • Z. Duan et al.

    Mechanical behavior and Semiempirical force model of aerospace aluminum alloy milling using nano biological lubricant

    Front. Mech. Eng.

    (2022)
  • Cited by (4)

    View full text