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: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Vasyl Stefanyk Precarpathian National University
2018-04-01
|
| Series: | Фізика і хімія твердого тіла |
| Online Access: | http://journals.pu.if.ua/index.php/pcss/article/view/2381 |
| _version_ | 1811224615297482752 |
|---|---|
| author | A. A. Kravchenko E. M. Demianenko A. G. Grebenyuk V. V. Lobanov |
| author_facet | A. A. Kravchenko E. M. Demianenko A. G. Grebenyuk V. V. Lobanov |
| author_sort | A. A. Kravchenko |
| collection | DOAJ |
| description | <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> |
| first_indexed | 2024-04-12T08:52:01Z |
| format | Article |
| id | doaj.art-bab7e8544e8c4b7c928ef99343eeba7e |
| institution | Directory Open Access Journal |
| issn | 1729-4428 2309-8589 |
| language | English |
| last_indexed | 2024-04-12T08:52:01Z |
| publishDate | 2018-04-01 |
| publisher | Vasyl Stefanyk Precarpathian National University |
| record_format | Article |
| series | Фізика і хімія твердого тіла |
| spelling | doaj.art-bab7e8544e8c4b7c928ef99343eeba7e2022-12-22T03:39:33ZengVasyl Stefanyk Precarpathian National UniversityФізика і хімія твердого тіла1729-44282309-85892018-04-01191747810.15330/pcss.19.1.74-782192A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutionsA. A. Kravchenko0E. M. Demianenko1A. G. Grebenyuk2V. V. Lobanov3Інститут хімії поверхні ім. О.О. ЧуйкаІнститут хімії поверхні ім. О.О. ЧуйкаІнститут хімії поверхні ім. О.О. ЧуйкаІнститут хімії поверхні ім. О.О. Чуйка<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>http://journals.pu.if.ua/index.php/pcss/article/view/2381 |
| spellingShingle | A. A. Kravchenko E. M. Demianenko A. G. Grebenyuk V. V. Lobanov A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions Фізика і хімія твердого тіла |
| title | A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions |
| title_full | A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions |
| title_fullStr | A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions |
| title_full_unstemmed | A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions |
| title_short | A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions |
| title_sort | quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions |
| url | http://journals.pu.if.ua/index.php/pcss/article/view/2381 |
| work_keys_str_mv | AT aakravchenko aquantumchemistrystudyontheinteractionbetweensilicasurfaceandaqueousalkalinesolutions AT emdemianenko aquantumchemistrystudyontheinteractionbetweensilicasurfaceandaqueousalkalinesolutions AT aggrebenyuk aquantumchemistrystudyontheinteractionbetweensilicasurfaceandaqueousalkalinesolutions AT vvlobanov aquantumchemistrystudyontheinteractionbetweensilicasurfaceandaqueousalkalinesolutions AT aakravchenko quantumchemistrystudyontheinteractionbetweensilicasurfaceandaqueousalkalinesolutions AT emdemianenko quantumchemistrystudyontheinteractionbetweensilicasurfaceandaqueousalkalinesolutions AT aggrebenyuk quantumchemistrystudyontheinteractionbetweensilicasurfaceandaqueousalkalinesolutions AT vvlobanov quantumchemistrystudyontheinteractionbetweensilicasurfaceandaqueousalkalinesolutions |