A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions
<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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Vasyl Stefanyk Precarpathian National University
2018-04-01
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| Series: | Фізика і хімія твердого тіла |
| Online Access: | http://journals.pu.if.ua/index.php/pcss/article/view/2381 |
| Summary: | <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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| ISSN: | 1729-4428 2309-8589 |