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Abstract
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First-principles calculations within density functional theory (DFT) have been performed to investigate
the interactions of NO 2 molecules with TiO 2 /Gold nanocomposites in order to completely exploit the
adsorption properties of these nanostructures. Given the need to further comprehend the behavior of
the NO 2 molecules positioned between the TiO 2 nanoparticle and Au monolayer, we have geometrically
optimized the complex systems consisting of the NO 2 molecule oriented at appropriate positions between
the nanoparticle and Au monolayer. The structural properties such as bond lengths, bond angles,
adsorption energies and Mulliken population analysis and the electronic properties including the density
of states and molecular orbitals have been also analyzed in detail. The results indicate that the interaction
between NO 2 and undoped TiO 2 -N/Gold nanocomposites is stronger than that between gas molecules and
N-doped TiO 2 /Gold nanocomposites, which reveals that the pristine nanocomposite can react with NO 2
molecule more efficiently. Therefore, the obtained results also suggest a theoretical basis for the potential
applications of TiO 2 /Gold nanocomposites in gas sensing, which could help in the developing of novel
TiO 2 based advanced sensor devices.
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