Applied Surface Science 442 (2018) 368–381 Contents lists available at ScienceDirect Applied Surface Science journal homepage: www.elsevier.com/locate/apsusc Full Length Article Exploration of sensing of nitrogen dioxide and ozone molecules using novel TiO /Stanene heterostructures employing DFT calculations Amirali Abbasi , Jaber Jahanbin Sardroodi Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, Iran Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran ar ti c l e i nf o ab stra ct Article history: Based on the density functional theory (DFT) calculations, we explored the sensing capabilities and elec- Received 28 December 2017 tronic structures of TiO /Stanene heterostructures as novel and highly efﬁcient materials for detection of Revised 13 February 2018 toxic NO and O molecules in the environment. Studied gas molecules were positioned at different sites 2 3 Accepted 18 February 2018 and orientations towards the nanocomposite, and the adsorption process was examined based on the Available online 19 February 2018 most stable structures. We found that both of these molecules are chemically adsorbed on the TiO / Stanene heterostructures. The calculations of the adsorption energy indicate that the ﬁvefold coordinated
Precambrian Research – Elsevier
Published: May 1, 2018
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