A theoretical study on the application of zinc oxide nanotube for selective detection of BF3 and BCl3

被引：3

作者：

Valverde, Vanessa ^{[1
]}

Jasim, Saade Abdalkareem ^{[2
]}

Elawady, Ahmed ^{[3
]}

Yadav, Anupam ^{[4
]}

Mahmud, Sanaa Fathy ^{[5
]}

Abdullaeva, Barno Sayfutdinovna ^{[6
]}

Mohammed, Nerain ^{[7
]}

Abdulsayed, Yousra Ali ^{[8
]}

Omran, Alaa A. ^{[9
]}

机构：

[1] Escuela Super Politecn Chimborazo ESPOCH, Fac Mecan, Panamericana Km 1 1-2, Riobamba 060155, Ecuador

[2] Al Maarif Univ Coll, Med Lab Tech Dept, Anbar, Iraq

[3] Islamic Univ, Coll Tech Engn, Najaf, Iraq

[4] GLA Univ, Dept Comp Engn & Applicat, Mathura 281406, India

[5] Al Noor Univ Coll, Dept Dent, Nineveh, Iraq

[6] Tashkent State Pedag Univ, Fac Math & Phys, Dept Math & Informat Technol, Vice Rector Sci Affairs, Tashkent, Uzbekistan

[7] Al Farahidi Univ, Med Tech Coll, Baghdad, Iraq

[8] Al Zahrawi Univ Coll, Dept Opt Tech, Karbala, Iraq

[9] AL Nisour Univ Coll, Dep Engn, Baghdad, Iraq

来源：

PHYSICA B-CONDENSED MATTER | 2024年 / 674卷

关键词：

ZnO nano-tube; Boron trifluoride; Boron trichloride; Density functional theory; Sensor; ADSORPTION; ZNO; CARBON; DFT; OPTIMIZATION; CHEMISTRY; HYDROGEN; PACKAGE; MODEL; AL;

D O I：

10.1016/j.physb.2023.415581

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The adsorption of BF3 and BCl3 was explored on a ZnO nano-tube (ZnONT) by density functional theory calculations. Our calculations indicated that the ZnONT acted selectively between these gases. The BCl3 had a stronger interaction with the ZnONT compared to the BF3. After the adherence of BCl3, there was a noticeable reduction in the bandgap of the ZnONT from 3.77 to 2.59 eV, which caused a tremendous increase in the electrical conductivity. Therefore, there was a possibility of converting the tremendous increase in electrical conductivity to electronic signal, which indicated that it was possible to use the ZnONT as a nano-sensor to detect BCl3. Additionally, there was tremendous decrease in the work function of the ZnONT due to the adhesion process, which indicates that the ZnONT can used as a work function-type nano-sensor for the detection of BCl3. The recovery time was 15.7 s for BCl3 desorption, which was short.

引用

页数：8

共 50 条

[1] AB-INITIO CALCULATION ON BF3 AND BCL3
GOUTIER, D
BURNELLE, LA
CHEMICAL PHYSICS LETTERS, 1973, 18 (03) : 460 - 464
[2] The ionezation potentials of BF3, BCl3 and BBr3
Boyd, R. J.
Frost, D. C.
CHEMICAL PHYSICS LETTERS, 1968, 1 (13) : 649 - 650
[3] NEGATIVE-ION MOLECULE REACTIONS OF BCL3 AND BF3
BABCOCK, LM
STREIT, GE
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1981, 182 (AUG): : 36 - &
[4] DETERMINATION OF THE EQUILIBRIUM CONSTANT OF THE REACTION BETWEEN BF3 AND BCL3
HIGGINS, THS
LEISEGANG, EC
RAW, CJG
ROSSOUW, AJ
JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (08): : 1544 - 1544
[5] RELATIVE STRENGTH OF BF3 AND BCL3 AS LEWIS-ACIDS
ANDRES, J
ARNAU, A
BERTRAN, J
SILLA, E
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1985, 21 (FEB): : 315 - 320
[6] ABINITIO CALCULATIONS OF THE PI-CONTRIBUTION IN BF3 AND BCL3
KOSMUS, W
KALCHER, K
MONATSHEFTE FUR CHEMIE, 1981, 112 (10): : 1123 - 1128
[7] Ligand close-packing and the Lewis acidity of BF3 and BCl3
Rowsell, BD
Gillespie, FJ
Heard, GL
INORGANIC CHEMISTRY, 1999, 38 (21) : 4659 - 4662
[8] Core–valence correlation effects on IR calculations: the BF3 and BCl3 cases
Wagner E. Richter
Arnaldo F. Silva
Luciano N. Vidal
Pedro A. M. Vazquez
Roy E. Bruns
Journal of Molecular Modeling, 2014, 20
[9] THEORETICAL CHARACTERIZATION AND MANY-BODY EXPANSION ANALYSIS OF BF3, BCL3, ALF3 AND ALCL3 INTERACTIONS
SHALABI, AS
KAMEL, KA
ASSEM, MM
THEORETICA CHIMICA ACTA, 1995, 91 (1-2): : 73 - 81
[10] THE BORON K PHOTO-ABSORPTION SPECTRA OF BF3, BCL3, AND BBR3
ISHIGURO, E
IWATA, S
SUZUKI, Y
MIKUNI, A
SASAKI, T
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1982, 15 (12) : 1841 - 1854

← 1 2 3 4 5 →