Silicon https://doi.org/10.1007/s12633-018-9913-1 ORIGINAL PAPER Oxidation of Methylene via Sn-adsorbed Boron Nitride Nanocage (B 30 N 30 ): DFT Investigation Sakine Rezaie Kahkhaie 1 · Halimeh Rajabzadeh 2 · Meysam Najafi 3 · Razieh Razavi 4 · Milad Janghorban Lariche 5 Abstract In this study, by using of density functional theory calculations, the oxidation of methylene on surface of Tin-doped boron nitride nanocage via Langmuir Hinshelwood and Eley Rideal mechanisms was investigated. Results show that in Tin-doped boron nitride nanocage, there are three strong covalent bonds between Tin atom and bordering nitrogen atoms. Calculated data reveal that adsorption of oxygen molecule on surface of Tin-doped boron nitride nanocage increased the activity and strength of boron nitride nanocage. Results show that computed energy barrier for the first reaction oxidation of methylene on surface of boron nitride nanocage via Langmuir Hinshelwood mechanism was lower than Eley Rideal mechanism. In according to obtained thermodynamic data, it can be concluded the boron nitride nanocage was high potential catalyst for oxidation of methylene. Keywords Catalyst · Nanocage · Mechanism · Oxidation · Methylene 1 Introduction Factories produced the toxic gases and removing of them is important to reduce air pollution [1–3]. In recent years, researchers done various works to oxidation of toxic gases via catalysts [4–6]. In industry, metal catalysts have high activity and high sensitivity and they used in vital chemical reactions [7–9]. Previous works have been proven that metal catalysts were expensive and they have great energy barrier  Halimeh Rajabzadeh R.rajabzadeh77@gmail.com  Meysam Najafi meysamnajafi2016@gmail.com  Milad Janghorban Lariche janghorban@abadanums.ac.ir 1 University of Zabol, Zabol, Iran 2 Department of Chemistry, Dezful Branch, Islamic Azad University, Dezful, Iran 3 Medical Biology Research Centre, Kermanshah University of Medical Sciences, Kermanshah 67149-67346, Iran 4 Department of Chemistry, Faculty of Science, University of Jiroft, Jiroft, Iran 5 Abadan School of Medical Sciences, Abadan, Iran [10–12]. In order to discover the novel catalyst with high activity; the nano-catalysts for oxidation of important toxic gases have been used [13–18]. Recently nanostructures because of their remarkable properties have been used as sensor of toxic gases [19–21]. Previous studies shown that functionalization of nanostructures improved the chemical properties of nanostructures and improved the sensitivity of nanostructures to toxic gases [22–27]. In previous studies, oxidation of toxic gases on metal- adsorbed nanostructure surfaces via LH and ER mecha- nisms have been investigated. Results shown that oxidation mechanism of toxic gases depended on the type of nanos- tructures [28–33]. In LH mechanism the oxygen molecule (O 2 ) and toxic gas adsorbed on surface of catalyst and also in surface of catalyst an intermediate state were formed. In ER mechanism, straightforward reaction between the pre-adsorbed O 2 and adsorbed toxic gas were performed [28–33]. In previous studies, the potential of metal-adsorbed nanostructure as catalysts of toxic gases oxidation have been investigated. Results proven that metal-adsorbed nanostructures were acceptable catalysts for oxidation of toxic gases with high performance [34–43]. Therefore in present study, the surface of boron nitride nanocage (B 30 N 30 ) were adsorbed by Tin atom (Sn) and oxidation of CH 2 on surface of Sn-B 30 N 30 via LH and ER mechanisms (2019) 11:995–1000 Received: 16 October 2017 / Accepted: 16 May 2018 / Published online: 24 May 2018 © Springer Science+Business Media B.V., part of Springer Nature 2018