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

Uzun, Alper


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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...
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The nature of the ground state and the first (lowest) singlet excited state geometrical conformations and electronic transitions in the aromatic five-membered heterocyclic oligomers اoligothiophenes (nT), oligofurans (nF), and oligopyrroles (nP)- containing up to six monomer units (total of 18 molecules) were explored using several computational methodologies. Geometry optimizations were carried out at Austin Model 1 (AM1), Restricted Hartree-Fock (RHF/6-31G*), and Density Functional Theory (DFT, B3LYP/6-31...
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.