| This original research dissertation is composed of a new numerical technique based on Chebyshev polynomials that is applied on scattering problems, a phenomenological kinetics study for CO oxidation on RuO2 surface, and an experimental study on methanol coupling with doped metal oxide catalysts.; Minimum Error Method (MEM), a least-squares minimization method, provides an efficient and accurate alternative to solve systems of ordinary differential equations. Existing methods usually utilize matrix methods which are computationally costful. MEM, which is based on the Chebyshev polynomials as a basis set, uses the recursion relationships and fast Chebyshev transforms which scale as O(N). For large basis set calculations this provides an enormous computational efficiency in the calculations. Chebyshev polynomials are also able to represent non-periodic problems very accurately. We applied MEM on elastic and inelastic scattering problems: it is more efficient and accurate than traditionally used Kohn variational principle, and it also provides the wave function in the interaction region.; Phenomenological kinetics (PK) is widely used in industry to predict the optimum conditions for a chemical reaction. PK neglects the fluctuations, assumes no lateral interactions, and considers an ideal mix of reactants. The rate equations are tested by fitting the rate constants to the results of the experiments. Unfortunately, there are numerous examples where a fitted mechanism was later shown to be erroneous. We have undertaken a thorough comparison between the phenomenological equations and the results of kinetic Monte Carlo (KMC) simulations performed on the same system. The PK equations are qualitatively consistent with the KMC results but are quantitatively erroneous as a result of interplays between the adsorption and desorption events.; The experimental study on methanol coupling with doped metal oxide catalysts demonstrates the doped metal oxides as a new class of catalysts with novel properties. Doping a metal oxide may alter its intrinsic properties drastically. A catalytically non-active material can be activated by doping. In this study, we showed that pure zirconia (ZrO2) has almost no activity in methanol coupling reaction, whereas when it is doped with aluminum, the doped catalyst produces dimethyl ether (DME), which is valuable as an alternative future energy source. |
