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Adsorption energy of the As atom on the Pd(111) surface according to the density functional theory data

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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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Authors and Affiliations

  1. G. K. Boreskov Institute of Catalysis, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russia

    S. E. Malykhin, M. Yu. Burylin, S. Yu. Burylin & I. L. Zil’berberg

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  1. S. E. Malykhin
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  2. M. Yu. Burylin
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  3. S. Yu. Burylin
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  4. I. L. Zil’berberg
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Correspondence to S. E. Malykhin.

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Original Russian Text Copyright © 2011 by S. E. Malykhin, M. Yu. Burylin, S. Yu. Burylin, and I. L. Zil’berberg

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Translated from Zhurnal Strukturnoi Khimii, Vol. 52, No. 6, pp. 1136–1139, November–December, 2011.

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Malykhin, S.E., Burylin, M.Y., Burylin, S.Y. et al. Adsorption energy of the As atom on the Pd(111) surface according to the density functional theory data. J Struct Chem 52, 1098–1101 (2011). https://doi.org/10.1134/S0022476611060096

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  • DOI: https://doi.org/10.1134/S0022476611060096

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