Adsorption energy of the As atom on the Pd(111) surface according to the density functional theory data |
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Authors: | S E Malykhin M Yu Burylin S Yu Burylin I L Zil’berberg |
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Institution: | 1.G. K. Boreskov Institute of Catalysis, Siberian Division,Russian Academy of Sciences,Novosibirsk,Russia |
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Abstract: | Density functional theory in the plane wave basis set is used to study As adsorption on the Pd(111) surface in order to determine
the action of a palladium chemical modifier used in electrothermal atomic absorption spectrometry (ETAAS). The calculated
heat of desorption of the arsenic atom is 435 kJ/mole, which corresponds to the activation energy of arsenic atomization of
439 kJ/mole (in the range of high temperatures T > 1828 K), obtained by ETAAS. Based on the calculated data, the action of the palladium modifier for the determination of
As is assumed to be controlled by the process of chemisorption. |
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