1403/02/05
محمد سلیمان نژاد

محمد سلیمان نژاد

مرتبه علمی: استاد
ارکید: https://orcid.org/0000-0003-0617-8689
تحصیلات: دکترای تخصصی
اسکاپوس: 6701740031
دانشکده: دانشکده علوم پایه
نشانی: دانشگاه اراک، گروه شیمی
تلفن:

مشخصات پژوهش

عنوان
پHigh sensitivity of 2D covalent triazine framework for recognition of NO, NO2, and HO2 radicals: A periodic DFT study
نوع پژوهش
مقاله چاپ‌شده
کلیدواژه‌ها
CTF; NO; NO2; HO2; Periodic DFT study
سال 1401
مجله Chemical Physics Letters
شناسه DOI
پژوهشگران رضوان رحیمی ، زینب احسان فر ، محمد سلیمان نژاد

چکیده

Periodic density functional theory calculations were employed to scrutinize the desired covalent triazine framework interaction with NO, NO2, and HO2 radicals. The band gap in the most stable complexes decreases remarkably following NO > HO2 > NO2. These significant changes in the band gap of the desired covalent triazine framework led to a considerable difference in the system's conductivity after complex formation. These significant variations in the band gap energy and conductivity of the monolayer reveal that the covalent triazine framework of the present study might be a potential sensing medium for detecting the considered radicals.