CO۲ adsorption on the surface and open ended of Single wall carbon nanotubes (SWCNTs): A Comparative study
Publish place: International Journal of Nano Dimension، Vol: 7، Issue: 3
Publish Year: 1395
نوع سند: مقاله ژورنالی
زبان: English
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JR_IJND-7-3_008
تاریخ نمایه سازی: 24 تیر 1401
Abstract:
Adsorption of CO۲ on the surface of Single-wall zigzag (۵,۰) and armchair (۴,۴) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B۳PW۹۱ level of ۶-۳۱۱++G** method standard basis set using GAUSSIAN ۰۳ package of program [۱]. Structural models were optimized and adsorption energies, band gap, charge transfer and dipole momentum were obtained to investigate the nuclear magnetic resonance (NMR) and Nuclear Quadrupole Resonance (NQR) spectroscopy parameters for (CO۲-CNTs) model of zigzag (۵,۰) and armchair (۴,۴) SWCNTs. Comparison of the results of the zigzag and armchair models with calculated chemical shielding, electric filed gradient tensors at the sites of carbon on the Surface and open ended revealed that CO۲ adsorption has a dramatic effect on the electronic structure of SWCNTs and the more adsorption on the surface is about -۱.۵۷۴۷eV SWCNT-S (۵, ۰) nanotube.
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Authors
Ashraf Sadat Ghasemi
Department of Chemistry, Payame Noor University (PNU), P.O. Box,۱۹۳۹۵-۴۶۹۷, Tehran, Islamic Republic of Iran
Ehsan Binaeian
Chemical Engineering Department, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
Habibollah Tayebi
Textile Engineering Department, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
Yasna Modanlou Jouybari
Department of Chemical engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
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