DENSITY FUNCTIONAL THEORY STUDY OF THE ADSORPTION OF NO2 MOLECULE ON NITROGEN-DOPED TIO2 ANATASE NANOPARTICLES

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RASTKAR EBRAHIMZADEH A.; ABBASI MOOSA; JAHANBIN SARDROODI J.; AFSHARI S.

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Journal Paper

Paper Information

Journal: International Journal of Nano Dimension Year:2015 | Volume:6 | Issue:1 (SPECIAL ISSUE FOR CNC) Page(s): 11-17

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Information Journal Paper

Title

DENSITY FUNCTIONAL THEORY STUDY OF THE ADSORPTION OF NO2 MOLECULE ON NITROGEN-DOPED TIO2 ANATASE NANOPARTICLES

Author(s)

RASTKAR EBRAHIMZADEH A. | ABBASI MOOSA | JAHANBIN SARDROODI J. | AFSHARI S. | Issue Writer Certificate

Keywords

DENSITY FUNCTIONAL THEORY (DFT)

TITANIUM DIOXIDE

NITROGEN DIOXIDE

MULLIKEN ANALYSIS

DENSITY OF STATES

BAND STRUCTURE

Abstract

Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as DENSITY OF STATES, BAND STRUCTUREs and atomic partial charges) have been computed for considered nanoparticles. The results show that, the adsorption of NO2 molecule on N-doped nanoparticles is more energetically favorable than the adsorption of NO2 molecule on the pure TiO2 nanoparticles. However, on the base of the obtained results, the N-doped TiO2 nanoparticles can be used in NO2 sensing and removing applications.

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