Density functional theory study of the adsorption of NO۲ molecule on Nitrogen-doped TiO۲ anatase nanoparticles

Publish Year: 1394
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:

JR_IJND-6-0_002

تاریخ نمایه سازی: 24 تیر 1401

Abstract:

Adsorption of NO۲ molecule on pristine and N-doped TiO۲ 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 NO۲ molecule on N-doped nanoparticles is more energetically favorable than the adsorption of NO۲ molecule on the pure TiO۲ nanoparticles. However, on the base of the obtained results, the N-doped TiO۲ nanoparticles can be used in NO۲ sensing and removing applications.

Authors

A. Rastkar Ebrahimzadeh

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

M. Abbasi

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

J. Jahanbin Sardroodi

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

S. Afshari

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