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Iranian Journal of Chemistry and Chemical Engineering، جلد ۳۸، شماره ۱، صفحات ۴۳-۴۸
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عنوان انگلیسی Adsorption of Aniline Toxic Gas on a BeO Nanotube
چکیده انگلیسی مقاله Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward aniline (C6H5 NH2) molecule by using Density Functional Theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of aniline on the pristine nanotubes is about -19.06kcal/mol. However, when nanotube has been doped by P and S atoms, the adsorption energy of aniline molecule was decreased. The calculation showed that when the nanotube is doped by S, The adsorption energy is about -8.61kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. As a conclusion, Beryllium oxide nanotube is a suitable adsorbent for aniline and can be used in different processes of aniline. It seems that nanotube (BeONT) is an appropriate semiconductor after being doped. The doped BeONT in the presence of aniline generates an electrical signal directly and therefore can be potentially used for aniline sensors.
کلیدواژه‌های انگلیسی مقاله sensor, Nanotube, DFT, Aniline
نویسندگان مقاله Sahar Mohajeri |
Department of Chemistry, Ardabil Branch, Islamic Azad University, Ardabil, I.R. IRAN

Mina Kamani |
Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, I.R. IRAN

Ali Akbar Salari |
Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, I.R. IRAN

Maziar Noei |
Department of Chemistry, College of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, I.R. IRAN

Maryam Ebrahimikia |
Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, I.R. IRAN

Nastaran Ahmadaghaei |
Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, I.R. IRAN

Nazanin Molaei |
Department of Chemistry College of Chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, I.R. IRAN

نشانی اینترنتی http://www.ijcce.ac.ir/article_30042_6332543b97507b873ff4fa269c1afbd5.pdf
فایل مقاله اشکال در دسترسی به فایل - ./files/site1/rds_journals/444/article-444-2063207.pdf
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زبان مقاله منتشر شده en
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