11 resultados para Trials (Poisoning)

em Doria (National Library of Finland DSpace Services) - National Library of Finland, Finland


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Selostus: Lannoituksen pitkäaikaiset kenttäkokeet: kolmen matemaattisen mallin vertailu

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Selostus: Vanhojen ja uusien kauralajikkeiden reagointi kuivuuteen kasvihuone- ja peltokokeissa

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Selostus: Ohrasato ja verkko- ja rengaslaikku virallisissa lajikekokeissa

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In this study we observe the poisoning effect of S to the adsorption and dissociation of 02 molecule on Pd surfaces. To perform this study we used Viennaab initio Simulation Package (VASP) and Spanish Initiative for Electronic structure with thousands of Atoms (SIESTA) ab initio softwares. To describe all Pd surfaces we selected the (100), and (211) surfaces, because we need very reactive and simple surfaces. Before studying the poison¬ing effect of S we had to study the dissociation of 02 on the surfaces. We discovered that on the (100) surface the hollow site is the most reactive site, but at room temperature the steric hinderace effect occurs very easily. If the molecule has enough vibrational energyit will dissociate. On the (211) surface the (100) micro facet's hollow site is the most reactive site and the molecule dissociates in the site without any barrier, and the molecule drifts from the terrace to this site. An S atom sticks on the Pd (100) surface in the hollow site. It affects the d-band density of states of the nearests Pd atoms; It moves the center of the d-band downin energy, when the bond between the Pd atom and the 0 atom is more antibonding. In the hollow site the S atom also blocks the dissociation site of the molecule. On the Pd(211) surface the energetically favourable site of the S atom is the(100) microfacet's hollow site. There it blocks the most reactive site, but its effect to the Pd atoms next to it is not significant.

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Selostus: Kauran trikotekeenipitoisuus virallisissa lajikekokeissa sekä typpilannoitus- ja luomulajikekokeissa