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Title
Density functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles
Type of Research Article
Keywords
Density Functional Theory (DFT); Titanium Dioxide; Nitrogen Dioxide; Mulliken analysis; Density of states; Band structure.
Abstract
Titanium dioxide is one of the most important metal oxides semiconductors due to its particular properties such as chemical stability, non-toxicity and low-cost [1-3]. One can see TiO 2 in a various range of applications both in scientific research and industrial applications such as gas sensor devices, semiconductor materials, heterogeneous catalysis, and photocatalysis and so on. In the recent years it has been attracted many scientific attentions [3-11] on the experimental and theoretical research in order to develop TiO 2 related science and industry. The electronic structure of TiO 2 gives it some unique properties and applications, such as its wide band gap (3-3.2eV) and its photocatalytic activity [12-13]. Doping of Titanium dioxide with different nonmetal elements, especially nitrogen, can enhance its photocatalytic activity to the visible region [13-16]. N-doped TiO 2 anatase nanoparticles have attracted many scientific and industrial interests over the past few years. Nitrogen-doping can introduces a hole inside the band-gap of Titanium dioxide, impurity states in the band-gap can increase the photocatalysis rate of Titanium dioxide and oxidize toxic Nitrogen dioxide (NO 2) molecule, and the adsorption of air pollutants on N-doped TiO 2 nanoparticles has not been extensively studied.
Researchers Alireza Rastkar Ebrahim Zadeh (First Researcher)، Amirali Abbasi (Second Researcher)، Jaber Jahanbin Sardroodi (Third Researcher)، Sadegh Afshari (Fourth Researcher)