The DFT study of P-doped effects on the NO gas adsorption on the surface of boron nitride nanotube
عنوان مقاله: The DFT study of P-doped effects on the NO gas adsorption on the surface of boron nitride nanotube
شناسه ملی مقاله: TCPCO03_071
منتشر شده در سومین همایش ملی تکنولوژی های نوین در شیمی،پتروشیمی و نانو ایران در سال 1395
شناسه ملی مقاله: TCPCO03_071
منتشر شده در سومین همایش ملی تکنولوژی های نوین در شیمی،پتروشیمی و نانو ایران در سال 1395
مشخصات نویسندگان مقاله:
M Rezaei-Sameti - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer
F Faris abadi - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer
Ali khishvand - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer
S Abdoli - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer
خلاصه مقاله:
M Rezaei-Sameti - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer
F Faris abadi - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer
Ali khishvand - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer
S Abdoli - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer
The aims of this work, is to investigate the effect of P-doped on the adsorption of NO gas on the surface of boron nitride nanotube. We consider 12 different models for adsorption nitrogen oxide on the surface of pristine and P-doped boron nitride nanotube and all considered structures are optimized by using DFT theory. Inspection of results illustrates that, the adsorption energy of all models is positive in range of 0.21 to 0.27 eV, and so the adsorption NO is not favourable in thermodynamic approach. The NBO charge densities analysis reveals that NO gas has a donor electron effect. The analysis Quantum, NMR, NBO and ESP parameters show that the electrical and structural parameters of nanotube change significantly from original state
کلمات کلیدی: BNNTs, NBO, NO interaction, P- doped
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/490903/