Exploring Adsorption Behavior of Cyanogen Chloride Molecule on Boron Nitride Nanocluster from First-Principles
- PDF / 2,407,002 Bytes
- 7 Pages / 612 x 792 pts (letter) Page_size
- 54 Downloads / 182 Views
HYSICAL CHEMISTRY OF SURFACE PHENOMENA
Exploring Adsorption Behavior of Cyanogen Chloride Molecule on Boron Nitride Nanocluster from First-Principles Fatemeh Azimia and Elham Tazikeh-Lemeskia,* a
Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran * e-mail: [email protected] Received October 8, 2019; revised October 8, 2019; accepted November 12, 2019
Abstract—The electronic properties and adsorption behavior of cyanogen chloride (CNCl) on pure and metal-doped (Mg, Al, and Ge) B12N12 nanoclusters is studied by the density functional theory (DFT) calculations. We presented the adsorption behavior of CNCl from their N-side and Cl-side upon the pure and metal-doped B12N12 nanocluster calculated using the Perdew–Burke–Ernzerhof (PBE) functional and 6-311++G** basis set. The important parameters required to confirm the stable nature and electronic structure of B12N12 nanocluster are calculated with the assistance of binding energy and the change of energy gap (∆Eg). The total density of states (TDOS) plot is constructed for B12N12 nanocluster (isolated and with adsorbed CNCl molecule), which confirms the transfer of electrons proceeds between the B12N12 and the CNCl. Additionally, the contrast is made between the electron density of isolated and CNCl adsorbed B12N12 nanocluster to enunciate the application of B11GeN12 nanocluster as a gas sensor for detecting CNCl. Keywords: cyanogen chloride, B12N12, metal doping, adsorption, DFT DOI: 10.1134/S0036024420100039
1. INTRODUCTION Cyanogen chloride or CNCl gas is a highly volatile and toxic chemical asphyxiant used as a chemical warfare agent with military designation CK. CNCl is known as a colorless and odorless gas with high toxicity that can affect the body by inhalation, ingestion, skin or eye contact. It is particularly known for its ability to penetrate the filters in gas masks [1, 2]. Therefore, the use of a sensor material for the detection of cyanogen chloride has vast importance. A gas sensor should have fast response, high sensitivity, dependable, and high selectivity to guarantee the device efficiency [3]. Additionally, the conventional techniques applied for toxic gas detections including colorimetric, gas chromatography, UV–Vis spectrophotometry, electrochemical techniques [4–6]. Recently, boron nitride (BN) materials have attracted attention in many scientific branches consists of gas absorbents [7, 8], spintronic devices [9], and interconnects for nanoscale electronics and radiation stoppers [10]. BN fullerene-like clusters are excellent candidates for toxic gas sensing applications because of their modified sensing capability with good selectivity and large surface-to-volume ratio (Sur/Vol) [11–13]. The vast majority of researches have been conducted upon the dependable gas sensors for the detection of various molecules containing OCN–, NH3, HCOH, H2S, soman, chlorosoman, caffeine, and nicotine with boron nitride and carbon nano-
structures [14–18]. Soltani and co-workers have indicated gas chemical sensor based on boron ni
Data Loading...
