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A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions

A. A. Kravchenko et al · Vasyl Stefanyk Carpathian National University · 2018

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Author / responsible party
A. A. Kravchenko et al
Publisher
Vasyl Stefanyk Carpathian National University
Year
2018
ISSN
1729-4428
ISSN
1729-4428
Language
English

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<p class="ArticleAnnotation">A quantum chemical analysis has been carried out of the equilibrium structure and energy parameters of hydrated Li<sup>+</sup>, Na<sup>+</sup>, and K<sup>+</sup> cations interacting with ionized silica surface by means of density functional theory method with extended basis set 6-31++G(d,p) and exchange-correlation functional B3LYP. The calculated adsorption energy values related to those cations reproduce the experimental adsorption row of alkali metal cations at pH = 10.</p> <p class="ArticleAnnotation"><strong>Key words:</strong> silica, alkali metal hydroxides, density functional theory.</p>

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APA 7

al, A. A. K. E. (2018). A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions. https://doi.org/10.15330/pcss.19.1.74-78

MLA

al, A. A. Kravchenko et. "A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions." 2018. https://doi.org/10.15330/pcss.19.1.74-78.

Chicago

al, A. A. Kravchenko et. 2018. "A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions.". https://doi.org/10.15330/pcss.19.1.74-78.

Harvard

al, A. A. K. E. 2018, A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions, Vasyl Stefanyk Carpathian National University, available at: https://doi.org/10.15330/pcss.19.1.74-78 [Accessed 6 Aug. 2026].

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Title
A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions
Author / contributors
A. A. Kravchenko et al
Publisher
Vasyl Stefanyk Carpathian National University
Publication year
2018
ISSN
1729-4428
ISSN
1729-4428
Language
English
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