Computational study of CO and NO adsorption on magnesium oxide nanotubes

Zhuiykov, 2001, Nanocrystalline V2O5–TiO2 thin-films for oxygen sensing prepared by sol–gel method, Sensors and Actuators B: Chemical, 77, 484, 10.1016/S0925-4005(01)00739-0 Chang, 2001, Adsorption of NH3 and NO2 molecules on carbon nanotubes, Applied Physics Letters, 79, 3863, 10.1063/1.1424069 Lu, 2005, Adsorption configuration of NH3 on single-wall carbon nanotubes, Chemical Physics Letters, 405, 90, 10.1016/j.cplett.2005.01.122 Santucci, 2003, NO2 and CO gas adsorption on carbon nanotubes: experiment and theory, Journal of Chemical Physics, 119, 10904, 10.1063/1.1619948 Lee, 1996, Fabrication and NOx sensing characteristics of WO3 doped with SnO2 and Pt thick film devices, Journal of the Korean Sensors Society, 5, 47 Korotcenkov, 2007, Metal oxides for solid-state gas sensors: what determines our choice?, Materials Science and Engineering B – Solid State Materials for Advanced Technology, 139, 1, 10.1016/j.mseb.2007.01.044 Comini, 2009, Quasi-one dimensional metal oxide semiconductors: preparation, characterization and application as chemical sensors, Progress in Materials Science, 54, 1, 10.1016/j.pmatsci.2008.06.003 Zhan, 2004, Bulk synthesis of single-crystaline magnesium oxide nanotubes, Inorganic Chemistry, 43, 2462, 10.1021/ic0351489 Shen, 2009, A study on N2O catalytic decomposition over Co/MgO catalysts, Journal of Hazardous Materials, 163, 1332, 10.1016/j.jhazmat.2008.07.104 Bilalbegović, 2004, Structural and electronic properties of MgO nanotube clusters, 70, 045407 G. Xiao, R. Singh, A. Chaffee, P. Webley, Advanced adsorbents based on MgO and K2CO3 for capture of CO2 at elevated temperatures, International Journal of Greenhouse Gas Control. doi:10.1016/j.ijggc.2011.04.002. Kakkar, 2004, Theoretical study of the adsorption of formaldehyde on magnesium oxide nanosurfaces: size effects and the role of low-coordinated and defect sites, Journal of Physics and Chemistry B, 108, 18140, 10.1021/jp0470546 Kakkar, 2006, First principles density functional study of the adsorption and dissociation of carbonyl compounds on magnesium oxide nanosurfaces, Journal of Physics and Chemistry B, 110, 25941, 10.1021/jp0603536 Frisch, 2002 Gan, 2009, Theoretical investigation of [5,5], [9,0] and [10,10] closed SWCNTs, Physica E, 41, 1249, 10.1016/j.physe.2009.02.014 Ahmadi, 2011, Chemisorption of NH3 at the open ends of boron nitride nanotubes: a DFT study, Structural Chemistry, 22, 183, 10.1007/s11224-010-9697-4 Chen, 2009, Raman and infrared-active modes in MgO nanotubes, Physica E, 41, 852, 10.1016/j.physe.2009.01.006 Ahmadi, 2011, Interaction of NH3 with aluminum nitride nanotube: electrostatic vs. covalent, Physica E, 43, 1717, 10.1016/j.physe.2011.05.029 A. Ahmadi, J. Beheshtian, M. Kamfiroozi, Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs, Journal of Molecular Modeling. doi:10.1007/s00894-011-1202-5. Peralta-Inga, 2002, Characterization of surface electrostatic potentials of some (5,5) and (n,1) carbon and boron/nitrogen model nanotubes, Nano Letters, 3, 21, 10.1021/nl020222q A. Ahmadi, M. Kamfiroozi, J. Beheshtian, N. Hadipour, The effect of surface curvature of aluminum nitride nanotubes on the adsorption of NH3, Structural Chemistry. doi:10.1007/s11224-011-9820-1. Politzer, 2005, Comparative analysis of surface electrostatic potentials of carbon, boron/nitrogen and carbon/boron/nitrogen model nanotubes, Journal of Molecular Modeling, 11, 1, 10.1007/s00894-004-0202-0 Politzer, 2001, Electronegativities, electrostatic potentials and covalent radii, Journal of Molecular Structure (Theochem), 549, 69, 10.1016/S0166-1280(01)00498-5