Collicsion dynamics of many gas-surface reactions: classical trajectory method

ivCOLLISION DYNAMICS OF MANY GAS-SURFACE REACTIONSCLASSICAL TRAJECTORY METHOD(Ph.D. Thesis)Ülkü BAYHANGAZI UNIVERSITYINSTITUTE OF SCIENCE AND TECHNOLOGYAugust 2006ABSTRACTA computer program code has been developed for the application of ClassicalTrajectory Method to W(100) and W(110) Tungsten surface adsorbed hydrogenatom with O2 and N2 collision systems on surface. By this model systems forO2(gas) / H(ads) / W(100) and N2(gas) / H(ads) / W(100) dependence of adatomdissociation probabilities on the well depth, number of neighbors of the centersurface atom and collision energy and as a function of structure of the substrateplane has been studied. Data of adatom dissociation probabilities were in goodagreement with the available theoretical and experimental results.Science Code : 202.1.008Key Words : Hydrogen, Oxygen Molecules, Adsorbates, Atom-MoleculeCollisions, Chemical Reactions, Tungsten, SurfaceReactions, Classical Trajectory Method, DissociationProbability.Page Number : 57Adviser : Doç. Dr. Mehmet ÇİVİ