Журнал структурной химии №5 2013 (33,55 руб.)

Technol. – 1999. – 34, N 3. – P. 339. 2013. 54, 5 – . 812 – 818 UDC 541.6:548.737 ADSORPTION BEHAVIOR OF CO AND C2H2 ON THE GRAPHITE BASAL SURFACE: A QUANTUM CHEMISTRY STUDY T. Hosseinnejad1, R. Abdullah Mirzaei2, F. Nazari2, M.H. Karimi-Jafari3 1 Department of Chemistry, Faculty of Science, Alzahra University, Vanak, Tehran, Iran E-mail: tayebeh.hosseinnejad@alzahra.ac.ir 2 Department of Chemistry, Faculty of Science, Shahid Rajaee Teacher Training University, Tehran, Iran 3 Institute of Biochemistry and Biophysics, University of Tehran, Iran Received April, 9, 2012 Revised — July, 29, 2012 The adsorption of CO and C2H2 molecules on the perfect basal surface of graphite is investigated by adopting cluster models in conjunction with quantum chemical calculations. <...> The noncovalent interaction potential energy curves for three different orientations of CO and C2H2 molecules with respect to the inert basal plane of graphite are calculated via semi-empirical and Möller-Plesset ab initio methods. <...> Then, we have considered the effects of interaction energies on the C{O and C{C bond lengths by performing the partial geometry optimization procedure on the CO-graphite and C2H2-graphite systems in various intermolecular distances. <...> The computational analysis of all physical noncovalent potential energy curves reveals that the relative configurations in which CO and C2H2 molecules approach the graphite sheet from out of the plane have stronger interaction energy and so is more favorable from the energetic viewpoint. <...> K e y w o r d s: graphite basal surface, carbon monoxide, acetylene, physical interaction energy, quantum chemical calculations. <...> They have predicted the potential energy surface (PES) for the dissociative adsorption reaction of COx /NOx with the graphite slab surface and calculated their corresponding reaction rate constants at high temperatures and pressures using the PES data in RRKM computations [ 33 ]. <...> In another theoretical study, Zhang and coworkers [ 34 ] have investigated the interactions between perfect, doped, and defective graphenes with small gas molecules (CO, NO, NO2, and NH3) using density functional computations [ 35 ] with the plane-wave basis set and the periodic boundary condition. <...> Additionally, we analyzed the ability of three various <...>