Adsorption behavior of CO on pristine and doped B12P12 nanocage : a DFT study

نویسندگان

چکیده

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

DFT Study of N-hydroxyurea Adsorption Behavior onto Pristine and Iron-doped Single-walled Carbon Nanotube

The interactions between N-hydroxyurea (NHU) as anticancer drug and SWCNTs (pure and Fe-doped) were investigated with density functional theory. In this study, large long-range corrected CAM-B3LYP and B3LYP were employed to investigate the stability of the different NHU-CNT and NHU/Fe-CNT complexes in the gas phase and solution (water). The presence of an iron atom would create suitable space o...

متن کامل

The DFT Study of Oxygen Adsorption on Pristine and As-Doped of the (4, 4) Armchair Models BNNTs

In this work, the effects of As-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (BNNTs) is investigated. The structural parameters, quantum properties involving:bond length, bond angle, HOMO-LUMO orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and NMR parameters of BNNTs are calculated at...

متن کامل

Interaction of SO2 gas with the pristine and B&O atoms doped AlNNTs: A DFT study

In this research, the effects of B, O and B&O−doped on the SO2 gas adsorption on the surface of the (4, 4) armchair AlNNTs are investigated by using DFT method. From optimized structures the geometrical and electrical properties, adsorption energy, gap energy, global hardness, electrical potential, HOMO−LUMO orbitals, density of states (DOS) plots, electrostatic potential (ESP) plots and NMR pa...

متن کامل

the dft study of oxygen adsorption on pristine and as-doped of the (4, 4) armchair models bnnts

in this work, the effects of as-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (bnnts) is investigated. the structural parameters, quantum properties involving:bond length, bond angle, homo-lumo orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and nmr parameters of bnnts are calculated at...

متن کامل

The computational study of adsorption of carbon monoxide on pristine and Ge-doped (6,0) zigzag models of BNNTs

The aim of this research is studying the effects of Ge-doped on CO adsorption on the outer and inner surfaces of (6, 0) zigzag model of boron nitride nanotube (BNNTs) by using DFT theory. For this purpose, eight models of CO adsorption on the surfaces of BNNTs are considered. At first step, all structures were optimized at B3LYP and 6-31G (d) standard base set and then the electronic structure,...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Oriental Journal of Chemistry

سال: 2015

ISSN: 0970-020X,2231-5039

DOI: 10.13005/ojc/310429