Electronic properties and gas adsorption behaviour of pristine, silicon-, and boron-doped (8,0) single-walled carbon nanotube: A first principles study

被引：40

作者：

Azam, Mohd Asyadi ^{[1
]}

Alias, Farizul Muiz ^{[1
]}

Tack, Liew Weng ^{[1
]}

Seman, Raja Noor Amalina Raja ^{[1
]}

Taib, Mohamad Fariz Mohamad ^{[2
]}

机构：

[1] Univ Tekn Malaysia Melaka, Fac Mfg Engn, Adv Mfg Ctr, Carbon Res Technol Res Grp, Durian Tunggal 76100, Melaka, Malaysia

[2] Univ Teknol MARA, Fac Sci Appl, Shah Alam 40450, Malaysia

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2017年 / 75卷

关键词：

Adsorption energy; Gas molecules; DFT; Pristine and doped SWCNTs; (8,0) SWCNT; Gas sensors; MOLECULES; SENSORS; H-2;

D O I：

10.1016/j.jmgm.2017.05.003

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Carbon nanotubes (CNTs) have received enormous attention due to their fascinating properties to be used in various applications including electronics, sensing, energy storage and conversion. The first principles calculations within density functional theory (DFT) have been carried out in order to investigate the structural, electronic and optical properties of un-doped and doped CNT nanostructures. O-2, CO2, and CH3OH have been chosen as gas molecules to study the adsorption properties based on zigzag (8,0) SWCNTs. The results demonstrate that the adsorption of O-2, CO2, and CH3OH gas molecules on pristine, Si-doped and B-doped SWCNTs are either physisorption or chemisorption. Moreover, the electronic properties indicating SWCNT shows significant improvement toward gas adsorption which provides the impact of selecting the best gas sensor materials towards detecting gas molecule. Therefore, these pristine, Si-, and B-doped SWCNTs can be considered to be very good potential candidates for sensing application. (C) 2017 Elsevier Inc. All rights reserved.

引用

页码：85 / 93

页数：9

共 36 条

[1]

[Anonymous], GLOBAL ENG TECHNOL R

[2] Activated carbon and single-walled carbon nanotube based electrochemical capacitor in 1 M LiPF6 electrolyte [J].