Adsorption Energy of THe As atom On THE Pd(111) surface according to the density functional theory DATA
S. E. Malykhin, M. Y. Burylin, S. Y. Burylin, I. L. Zil'berberg
Keywords: electrothermal atomic absorption spectrometry, arsenic, palladium, matrix modifier, density functional theory, atomization energy
Pages: 1136-1139
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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