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QUANTUM chemical estimation of the binding strength of As, Cd, Pb, Sb, Se, Te atoms by the ZrC(100) surface. / Malykhin, S. E.; Burylin, M. Yu.

In: Journal of Structural Chemistry, Vol. 58, No. 8, 01.12.2017, p. 1597-1603.

Research output: Contribution to journal › Article › peer-review

Harvard

Malykhin, SE & Burylin, MY 2017, 'QUANTUM chemical estimation of the binding strength of As, Cd, Pb, Sb, Se, Te atoms by the ZrC(100) surface', Journal of Structural Chemistry, vol. 58, no. 8, pp. 1597-1603. https://doi.org/10.1134/S0022476617080170

APA

Malykhin, S. E., & Burylin, M. Y. (2017). QUANTUM chemical estimation of the binding strength of As, Cd, Pb, Sb, Se, Te atoms by the ZrC(100) surface. Journal of Structural Chemistry, 58(8), 1597-1603. https://doi.org/10.1134/S0022476617080170

Vancouver

Malykhin SE, Burylin MY. QUANTUM chemical estimation of the binding strength of As, Cd, Pb, Sb, Se, Te atoms by the ZrC(100) surface. Journal of Structural Chemistry. 2017 Dec 1;58(8):1597-1603. doi: 10.1134/S0022476617080170

Author

Malykhin, S. E. ; Burylin, M. Yu. / QUANTUM chemical estimation of the binding strength of As, Cd, Pb, Sb, Se, Te atoms by the ZrC(100) surface. In: Journal of Structural Chemistry. 2017 ; Vol. 58, No. 8. pp. 1597-1603.

BibTeX

@article{50382ef8a03649b191d80b34e2abaf88,
title = "QUANTUM chemical estimation of the binding strength of As, Cd, Pb, Sb, Se, Te atoms by the ZrC(100) surface",
abstract = "The publication considers the modifying effect of refractory zirconium carbide in determining elements by hydride generation atomic absorption spectrometry. It is shown that the nature of binding of atoms of the analytes consists in the ability of the ZrC surface to strong adsorption. For As, Cd, Pb, Sb, Se, Te elements the adsorption energies of atoms on the ZrC(100) surface are calculated by the density functional theory. It is found that the necessary condition for adsorption is the preliminary cleaning of the ZrC surface from chemisorbed hydrogen. Correlation is demonstrated between the pyrolysis temperature that is maximum achievable for the analyte in the specimen with the adsorption energy of its atomic form on the ZrC(100) surface.",
keywords = "adsorption energy, atomic absorption spectrometry, density functional theory, hydride generation, quantum chemistry, sorbent modifier, zirconium carbide",
author = "Malykhin, {S. E.} and Burylin, {M. Yu}",
year = "2017",
month = dec,
day = "1",
doi = "10.1134/S0022476617080170",
language = "English",
volume = "58",
pages = "1597--1603",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",
number = "8",

}

RIS

TY - JOUR

T1 - QUANTUM chemical estimation of the binding strength of As, Cd, Pb, Sb, Se, Te atoms by the ZrC(100) surface

AU - Malykhin, S. E.

AU - Burylin, M. Yu

PY - 2017/12/1

Y1 - 2017/12/1

N2 - The publication considers the modifying effect of refractory zirconium carbide in determining elements by hydride generation atomic absorption spectrometry. It is shown that the nature of binding of atoms of the analytes consists in the ability of the ZrC surface to strong adsorption. For As, Cd, Pb, Sb, Se, Te elements the adsorption energies of atoms on the ZrC(100) surface are calculated by the density functional theory. It is found that the necessary condition for adsorption is the preliminary cleaning of the ZrC surface from chemisorbed hydrogen. Correlation is demonstrated between the pyrolysis temperature that is maximum achievable for the analyte in the specimen with the adsorption energy of its atomic form on the ZrC(100) surface.

AB - The publication considers the modifying effect of refractory zirconium carbide in determining elements by hydride generation atomic absorption spectrometry. It is shown that the nature of binding of atoms of the analytes consists in the ability of the ZrC surface to strong adsorption. For As, Cd, Pb, Sb, Se, Te elements the adsorption energies of atoms on the ZrC(100) surface are calculated by the density functional theory. It is found that the necessary condition for adsorption is the preliminary cleaning of the ZrC surface from chemisorbed hydrogen. Correlation is demonstrated between the pyrolysis temperature that is maximum achievable for the analyte in the specimen with the adsorption energy of its atomic form on the ZrC(100) surface.

KW - adsorption energy

KW - atomic absorption spectrometry

KW - density functional theory

KW - hydride generation

KW - quantum chemistry

KW - sorbent modifier

KW - zirconium carbide

UR - http://www.scopus.com/inward/record.url?scp=85041575113&partnerID=8YFLogxK

U2 - 10.1134/S0022476617080170

DO - 10.1134/S0022476617080170

M3 - Article

AN - SCOPUS:85041575113

VL - 58

SP - 1597

EP - 1603

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 8

ER -

ID: 9639567