Journal
JOURNAL OF STRUCTURAL CHEMISTRY
Volume 52, Issue 6, Pages 1098-1101Publisher
SPRINGER
DOI: 10.1134/S0022476611060096
Keywords
electrothermal atomic absorption spectrometry; arsenic; palladium; matrix modifier; density functional theory; atomization energy
Funding
- RFBR [09-03-96520, 10-03-00269]
- Siberian Supercomputer Center [26 (2008)]
- Federal Agency for Science and Innovation
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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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