Density functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles

Document Type : Reasearch Paper

Authors

• A. Rastkar Ebrahimzadeh
• M. Abbasi
• J. Jahanbin Sardroodi
• S. Afshari

Molecular Simulation Lab, Azarbaijan Shahid Madani University, Tabriz, Iran.

10.7508/ijnd.2015.06.002

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.

Keywords

• Density Functional Theory (DFT)
• Titanium dioxide
• Nitrogen dioxide
• Mulliken analysis
• Density of states
• Band Structure

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