The first principle investigation of adsorption hydrogen cyanide on the surface of Beryllium oxide nanotube

سال انتشار: 1395
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 645

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شناسه ملی سند علمی:

TCPCO03_041

تاریخ نمایه سازی: 16 شهریور 1395

چکیده مقاله:

In this search, the adsorption HCN gas on the outer and inner surface of pristine and Al doped of (4,4) armchair beryllium oxide nanotube are investigated by using DFT theory. For this purpose eight models consider to adsorb of HCN gas at different configuration and all structures optimized, The adsorption energy, Quantum parameters, NMR, DOS and Natural bonding orbitals, and ESP analysis are calculated. The calculated results demonstrate that the adsorption energy HCN gas is negative and all adsorption process is favourable in thermodynamic approach. The ESP analysis reveals that the density of electron at all models localized near adsorption position.

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نویسندگان

M Rezaei-Sameti

Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer

S Barani Pour

Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer

H Jolodar Behbahani

Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer

S Abdoli

Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer