The DFT study of P-doped effects on the NO gas adsorption on the surface of boron nitride nanotube
Publish place: The third national conference on new technologies in the chemical, petrochemical and Iran Nanotechnology
Publish Year: 1395
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
TCPCO03_071
تاریخ نمایه سازی: 16 شهریور 1395
Abstract:
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
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Authors
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