Quantum chemical simulation of NO reduction by ammonia (SCR reaction) on V2O5 catalyst surface

Uzun, Alper


Wigner crystallization in semiconductor quantum wires and model calculations for HE-HE mixture
Al-Hayek, Imad; Tomak, Mehmet; Tanatar, Bilal; Department of Physics (1999)
Quantum chemical calculations of warfarin sodium, warfarin and its metabolites
Tekin, Emine Deniz (Calisir); ERKOÇ, Figen; YILDIZ, İLKAY; Erkoç, Şakir (2008-07-01)
The structural, vibrational and electronic properties of warfarin sodium, warfarin and its metabolites have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (AM1), and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational dynamics and the electronic properties of the molecules have been calculated in their ground state in gas phase.
Quantum chemical study of the catalytic oxidative coupling of methane
Onal, I; Senkan, S (1997-10-01)
Oxidative coupling of methane reaction pathways on MgO and lithium-modified MgO were theoretically studied using the semiempirical MNDO-PM3 molecular orbital method. The surface of the MgO catalyst was modeled by a Mg9O9 molecular cluster containing structural defects such as edges and corners. Lithium-promoted magnesia was simulated by isomorphic substitution of Mg2+ by Li+; the excess negative charge of the cluster was compensated by a proton connected to a neighboring O2- site. Heterolytic adsorption of ...
Non-linear dynamic analysis of geared rotors to internal excitation by using describing functions and finite element methods
Maliha, Rafiq; Özgüven, Hasan Nevzat; Department of Mechanical Engineering (1994)
Quantum mechanical calculation of nitrous oxide decomposition on transition metals
Karaöz, Muzaffer Kaan; Önal, Işık; Department of Chemical Engineering (2007)
Nitrous oxide decomposition on Ag51, Au51, Pt22, Rh51 and Ir51 clusters representing (111) surface were studied quantum mechanically by using the method of ONIOM with high layer DFT region and low layer of molecular mechanics region utilizing universal force field (UFF). The basis set employed in the DFT calculations is the Los Alamos LANL2DZ effective core pseudo-potentials (ECP) for silver, gold, platinum, rhodium and iridium and 3-21G** for nitrogen, oxygen and hydrogen. Nitrous oxide was decomposed on t...
Citation Formats
A. Uzun, “Quantum chemical simulation of NO reduction by ammonia (SCR reaction) on V2O5 catalyst surface,” M.S. - Master of Science, Middle East Technical University, 2003.