sulfur dioxide internal and external adsorption on the single-walled carbon nanotubes: dft study

نویسندگان

mohsen oftadeh

marzieh gholamian

hassan hadi abdallah

چکیده

density-functional theory is used to investigate sulfur dioxide physisorption inside and outside of single-wall carbon nanotube of (5,0) and (5,5). this study is conducted at b3lyp/6-31g* level of theory. sulfur dioxide molecule is studied with axis oriented parallel or perpendicular to the nanotube wall. both internal and external adsorption on nanotubes is increased with the angle of interaction being at maximum of 90° to the tube axis. the harmonic frequencies are computed from analytical derivatives for all species in order to define the minimum energy structures. the lowest value of homo and lumo energies is obtained in the process of the adsorption on the external wall of (5,5) nanotube. the dipole moment of the swcnts-so2 system is highly increased and it is more than swcnts- h2s and swcnts- co2. the lowest δgtot for so2 on the outside wall of (5,0) is obtained while this quantity is positive and not a favorable adsorption process for h2s on the nanotubes. the nbo analysis showed the change in the electronic structure of nanotubes could be suitable for fabricating sensors.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Sulfur Dioxide Internal and External Adsorption on the Single-Walled Carbon Nanotubes: DFT Study

Density-functional theory is used to investigate sulfur dioxide physisorption inside and outside of single-wall carbon nanotube of (5,0) and (5,5). This study is conducted at B3LYP/6-31G* level of theory. Sulfur dioxide molecule is studied with axis oriented parallel or perpendicular to the nanotube wall. Both internal and external adsorption on nanotubes is increased with the angle of interact...

متن کامل

Investigation of the interaction of carbon dioxide fluid with internal and external single-wall carbon nanotubes by DFT

The effective parameters of (5, 0) and (5, 5) single-wall carbon nanotubes during the interaction with carbon dioxide as sensors are determined. The interaction of carbon dioxide  molecules with internal and external walls of the nanotubes is studied using Gaussian 03 coding by density functional theory (DFT) at the B3LYP/6-311G level of theory. CO2 rotation around tube axles vertically and par...

متن کامل

Functionalization of the Single-walled Carbon Nanotubes by Sulfur Dioxide and Electric Field Effect, a Theoretical Study on the Mechanism

In this study, kinetics and mechanism of the sulfur dioxide adsorption on the single-walled carbon nanotubes (CNT) are investigated. Three single-walled carbon nanotubes, including the armchair (6,6), chiral (6,5) and zigzag (6,0) CNTs were chosen as the models and the different orientations of SO2 molecule relative to the CNT axis were considered. The B3LYP functional within the 6-3...

متن کامل

investigation of the interaction of carbon dioxide fluid with internal and external single-wall carbon nanotubes by dft

the effective parameters of (5, 0) and (5, 5) single-wall carbon nanotubes during the interaction with carbon dioxide as sensors are determined. the interaction of carbon dioxide  molecules with internal and external walls of the nanotubes is studied using gaussian 03 coding by density functional theory (dft) at the b3lyp/6-311g level of theory. co2 rotation around tube axles vertically and par...

متن کامل

Adsorption of CF4 on the internal and external surfaces of opened single-walled carbon nanotubes: a vibrational spectroscopy study.

Infrared spectroscopy has been used to make the first experimental discrimination between molecules bound by physisorption on the exterior surface of carbon single-walled nanotubes (SWNTs) and molecules bound in the interior. In addition, the selective displacement of the internally bound molecules has been observed as a second adsorbate is added. SWNTs were opened by oxidative treatment with O...

متن کامل

Investigation of Different Solvents and Temperatures Effects on (3,7) Single-Walled Carbon Nanotubes: DFT Study

In this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (SWCNT) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecular dynamics simulation. We used differentforce field it, deterrnaned energy and other type of geometrical parameters, on the p...

متن کامل

منابع من

با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید


عنوان ژورنال:
physical chemistry research

ناشر: iranian chemical society

ISSN 2322-5521

دوره 2

شماره 1 2014

میزبانی شده توسط پلتفرم ابری doprax.com

copyright © 2015-2023