Research paperDFT investigation on the adsorption behavior of dimethyl and trimethyl amine molecules on borophene nanotube
Graphical abstract
Introduction
The recent advances in the monolayer material lead to synthesis of boron monolayer, borophene. Moreover, the different nanostructures of boron are explored both experimentally and theoretically as bulk boron, clusters, nanotubes, monolayer, quasiplanar and bilayer sheets [1], [2], [3], [4], [5]. Recently, boron nanowires and nanobelts have been synthesized and observed to exhibit a narrow energy band gap [4], [6]. Borophene is anisotropic, 2D boron polymorphs, which exhibits remarkable structural and mechanical properties that can be used for future nanoelectronic devices. Though borophene is composed of a sheet of boron atoms distributed in a hexagonal lattice, it contains an additional boron atom placed on top of each hexagon. The 2D borophene acquires an atomic configuration analogous to boron atomic clusters [7].
The electronic properties of borophene can be altered owing to its efficacy to form heterostructures. Moreover, borophene possesses high chemical reactivity, which increases the difficulty to manage it in ambient conditions. Thermal property like strong phonon-phonon scattering is detected in borophene, which leads to unanticipated low lattice thermal conductivity [8]. Also, borophene possesses elasticity and high strength [9]. Two dimensional graphene like ionic boron with two different space groups, particularly P6/mmm and C2/m, which is energetically stable at 300 K and at 1000 K, was studied by Ma et al. [10]. A novel 2D boron structure, which was anticipated to be a distorted Dirac cone, was identified by Zhou et al. [11]. Xu et al. [12] have synthesized a durable 2D borophene and borophane anisotropic Dirac material. The reliability of the directing properties of 2D borophene and borophane conformation was presented by Padilha et al. [13]. Recently, a thin 2D borophene have been empirically synthesized on Ag(1 1 1) surface by employing the physical vapor deposition method [14], [15].
Dimethyl amine (DMA) is an achromatic, combustible vapor molecule with an aroma of ammonia whereas trimethyl amine (TMA) is a colorless, hygroscopic, flammable vapor molecule with potent fish-like aura at shallow concentration and like foul-smelling ammonia at immense concentration. According to National Institute for Occupational Safety and Health (NIOSH), the prescribed threshold limit of DMA for time-weighted average (TWA) concentration is 10 ppm (18 mg/m3) and for TMA, TWA is 10 ppm (24 mg/m3). Both DMA and TMA vapors are immensely detected in decomposed animals and plants. Especially, TMA is chiefly responsible for the odor developed with the rotten fish. Nevertheless, DMA and TMA are the products of decomposition of plants and animals. Owing to the decomposition of animal and fish residue, volatile organic compounds (VOCs) such as DMA and TMA are released into the atmosphere. The present work is an attempt for detecting the DMA and TMA molecules using BNT thereby estimating the emission of vapors from decomposing animals and ascertaining the quality of fishes. In the present work, the adsorption of volatile organic compounds like dimethyl amine (CH3)2NH and trimethyl amine (CH3)3N on borophene nanotube (BNT) is accomplished. The special outlook of the present work is to detect the presence of DMA and TMA released from decomposed animal residues and fishes with the help of borophene nanotube (BNT).
Section snippets
Computational details
By employing density functional theory (DFT) in integration with non-equilibrium Green’s function (NEGF), estimation of electronic and adsorption properties of DMA/TMA moelcules on BNT is calculated and further explored using TranSIESTA module in the SIESTA package [16]. The Brillouin zone sampling for BNT is 8 × 8 × 10 k points. The super cell of borophene nanotube is 1 × 1 × 5. Furthermore, optimization of borophene nanotube is accomplished by decreasing the atomic forces on boron atoms below
Geometric structure of borophene nanotube
The borophene nanosheet, comprising of boron atoms, serves as a precursor and is enfolded to form a borophene nanotube (BNT). Based on the formation energy, the stability of the optimized borophene nanotube can be investigated. Using the equation given below, the formation energy of the borophene nanotube can be calculated [22], [23].where E(BNT) is the energy of the borophene nanotube, E(B) is the energy of isolated boron atom and ‘n’ denotes the number of boron atoms in
Concluding remarks
To conclude, the electronic and adsorption properties of the DMA and TMA molecules on borophene nanotube (BNT) are examined using DFT method in combination with NEGF method, which is executed with GGA/ PBE exchange-correlation functional. The PDOS spectrum indicates the presence of peak maxima closer to the Fermi energy level and the energy band gap of BNT is acknowledged to be 0.34 eV. Nevertheless, the adsorption of the DMA and TMA molecules on BNT is substantiated with the modification in
Acknowledgements
The authors wish to express their sincere thanks to Nano Mission Council (No.SR/NM/NS-1011/2017(G)) Department of Science & Technology, India for the financial support.
References (60)
- et al.
First-principles studies on electronic properties of Oligo-p-phenylene molecular device
Solid State Commun.
(2018) - et al.
First-principles insights on detection of dimethyl amine and trimethyl amine vapors using graphdiyne nanosheets
Comput. Theor. Chem.
(2018) - et al.
Density functional studies on the binding of methanol and ethanol molecules to graphyne nanosheet
Comput. Theor. Chem.
(2018) - et al.
Investigation on adsorption properties of CO and NO gas molecules on aluminene nanosheet: A density functional application
Mater. Sci. Eng. B
(2018) - et al.
First-principles investigation on structural and electronic properties of antimonene nanoribbons and nanotubes
Phys. E Low-Dimensional Syst. Nanostruct.
(2018) - et al.
Stability of germanene under tensile strain
Chem. Phys. Lett.
(2013) - et al.
Spin filtering and rectifying effects in the zinc methyl phenalenyl molecule between graphene nanoribbon leads
Org. Electron.
(2016) - et al.
Al-doped graphene-like BN nanosheet as a sensor for para-nitrophenol: DFT study
Superlattices Microstruct.
(2013) - et al.
Adsorption of ammonia molecules and humidity on germanane nanosheet—A density functional study
J. Mol. Graph. Model.
(2018) - et al.
DFT study of the dissociative adsorption of HF on an AlN nanotube
Comptes Rendus Chim.
(2013)