Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes
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ORIGINAL PAPER
Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes Javad Beheshtian & Mohammad T. Baei & Ali Ahmadi Peyghan & Zargham Bagheri
Received: 23 August 2012 / Accepted: 7 October 2012 / Published online: 25 October 2012 # Springer-Verlag Berlin Heidelberg 2012
Abstract Using density functional theory, we studied the adsorption of an N2O molecule onto pristine and Si-doped AlN nanotubes in terms of energetic, geometric, and electronic properties. The N2O is weakly adsorbed onto the pristine tube, releasing energies in the range of −1.1 to −5.7 kcal mol-1. The electronic properties of the pristine tube are not influenced by the adsorption process. The N2O molecule is predicted to strongly interact with the Si-doped tube in such a way that its oxygen atom diffuses into the tube wall, releasing an N2 molecule. The energy of this reaction is calculated to be about −103.6 kcal mol-1, and the electronic properties of the Si-doped tube are slightly altered. Keywords Doping . Nanostructures . DFT . Computational study . Nanotube
J. Beheshtian Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box: 16875–163, Tehran, Iran M. T. Baei Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran A. A. Peyghan (*) Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran, Iran e-mail: [email protected] Z. Bagheri Physics Group, Science Department, Islamic Azad University, Islamshahr Branch, Islamshahr, P.O. Box: 33135–369, Tehran, Iran
Introduction Until recently, nitrous oxide (N2O) was regarded as a relatively harmless substance. Although N2O does not belong to the category of pollutants known as NOx, it has recently been found to contribute to the destruction of the ozone layer in the stratosphere, and is now a recognized greenhouse gas [1, 2]. N2O is emitted from natural sources and through human activities, such as the production of adipic acid and nylon. N2O is thermodynamically unstable, but the homogeneous thermal decomposition reaction does not occur until 625 °C. The decomposition reaction of N2O over various catalysts, and in particular over inorganic surfaces, has been studied quite intensively because of the environmental problems connected with the release of this molecule into the atmosphere during industrial processes such as the production of fertilizers and polymer fibers, or from car exhausts [3, 4]. Carbon nanotubes (CNTs) were identified for the first time by Iijima in 1991 as by-products of arc discharge experiments [5]. They are light and flexible, have a high elastic modulus, and show electronic properties that are dependent on their diameters and chiralities [6]. These unusual features mean that CNTs are candidates for various applications in nanoengineering [7–9], and they led to the discovery of new physical properties associated with quasione-dimensional structures. For instance, tubular structures of group III–V compounds have been theoretically predicted [10] and experimentally synthesized [11], with
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