OICC Press Journal of Nanostructure in Chemistry 2193-8865 7 2 (June 2017) 2017 05 15 A novel nitrogen dioxide gas sensor based on TiO2-supported Au nanoparticles: a van der Waals corrected DFT study 10.1007/s40097-017-0226-5 EN Amirali Abbasi Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, IR Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, IR Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, IR Jaber Jahanbin Sardroodi Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, IR Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, IR Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, IR Journal Article 2017 05 15 Abstract The interactions of nitrogen dioxide molecule with TiO 2 -supported Au nanoparticles were investigated using density functional theory. Surface Au atoms on the TiO 2 -supported Au overlayer were found to be the most favorable binding sites, thus making the adsorption process very strong. Both oxygen and nitrogen atoms of the NO 2 molecule can bind to the Au surface by forming strong chemical bonds. The adsorption of NO 2 molecule on the considered structures gives rise to significant changes in the bond lengths, bond angles, and adsorption energies of the complex systems. The results indicate that NO 2 adsorption on the TiO 2 -supported Au nanoparticle by its oxygen atoms is energetically more favorable than the NO 2 adsorption by its nitrogen atom, indicating the strong binding of NO 2 to the TiO 2 -supported Au through its oxygen atoms. Thus, the bridge configuration of TiO 2 /Au + NO 2 is found to be the most stable configuration. Both oxygen and nitrogen atoms of NO 2 move favorably towards the Au surface, as confirmed by significant overlaps in the PDOSs of the atoms that forming chemical bonds. This study not only suggests a theoretical basis for gas-sensing properties of the TiO 2 -supported Au nanoparticles, but also offers a rational approach to develop nanostructure-based chemical sensors with improved performance.