Adsorption Energy of the As Atom on the Pd(111) Surface According to the Density Functional Theory Data Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2011, Volume: 52, Number: 6, Pages: 1098-1101 Pages count : 4 DOI: 10.1134/S0022476611060096 | ||
Tags | Arsenic, Atomization energy, Density functional theory, Electrothermal atomic absorption spectrometry, Matrix modifier, Palladium | ||
Authors |
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Affiliations |
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Funding (4)
1 | Siberian Branch of the Russian Academy of Sciences | 26 |
2 | Russian Foundation for Basic Research | 09-03-96520 |
3 | Russian Foundation for Basic Research | 10-03-00269 |
4 | The Ministry of Education and Science of the Russian Federation |
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.
Cite:
Malykhin S.E.
, Burylin M.Y.
, Burylin S.Y.
, Zil'berberg I.L.
Adsorption Energy of the As Atom on the Pd(111) Surface According to the Density Functional Theory Data
Journal of Structural Chemistry. 2011. V.52. N6. P.1098-1101. DOI: 10.1134/S0022476611060096 WOS Scopus РИНЦ
Adsorption Energy of the As Atom on the Pd(111) Surface According to the Density Functional Theory Data
Journal of Structural Chemistry. 2011. V.52. N6. P.1098-1101. DOI: 10.1134/S0022476611060096 WOS Scopus РИНЦ
ArticleLinkType.TRANSLATED_TO_ORIGINAL:
Малыхин С.Е.
, Бурылин М.Ю.
, Бурылин С.Ю.
, Зильберберг И.Л.
Энергетика адсорбции атома As на поверхности Pd(111) по данным теории функционала плотности
Журнал структурной химии. 2011. Т.52. №6. С.1136-1139. RSCI РИНЦ
Энергетика адсорбции атома As на поверхности Pd(111) по данным теории функционала плотности
Журнал структурной химии. 2011. Т.52. №6. С.1136-1139. RSCI РИНЦ
Dates:
Submitted: | Dec 1, 2010 |
Published print: | Dec 1, 2011 |
Published online: | Jan 5, 2012 |
Identifiers:
Web of science | WOS:000298861600009 |
Scopus | 2-s2.0-84867461909 |
Elibrary | 20525916 |
Chemical Abstracts | 2012:24077 |
Chemical Abstracts (print) | 157:178446 |
OpenAlex | W2093747220 |