Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 75, Issue -, Pages 85-93Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2017.05.003
Keywords
Adsorption energy; Gas molecules; DFT; Pristine and doped SWCNTs; (8,0) SWCNT; Gas sensors
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Funding
- Universiti Teknikal Malaysia Melaka
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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.
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