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Density functional studies for the clean Fe(110) surface and for the adsorption of CO on Fe(110) at a half and a quarter monolayer CO coverage are reported. For the clean surface, we find only a modest surface relaxation and a modest increase of the magnetic moment of the first surface layer. At low CO coverage, CO adsorbs on top of Fe. But at half coverage, the density functional calculations predict...
NO reduction belongs to the most important reactions in environmental and industrial catalysis. In this study the NO reduction accompanied by the simultaneous oxidation of CO over a platinum catalyst is investigated on the basis of ab-initio calculations. The whole reaction cycle is broken up into several reaction steps (CO and NO adsorption, NO dissociation, N 2 desorption, CO oxidation,...
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