Квантовохімічне моделювання процесів гідрофобізації поверхні силікатних матеріалів силіконатами лужних металів
The method of density functional theory was used to study the interaction between methylsilicate CH3Si(OH)2O– or phenylsilicate C6H5Si(OH)2O– anions and silica surface. The probability of these processes was estimated on the basis of analysis of the calculated energy characteristics. The reactions o...
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| Date: | 2016 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | Ukrainian |
| Published: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2016
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| Subjects: | |
| Online Access: | https://www.cpts.com.ua/index.php/cpts/article/view/361 |
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| Journal Title: | Chemistry, Physics and Technology of Surface |
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Chemistry, Physics and Technology of Surface| Summary: | The method of density functional theory was used to study the interaction between methylsilicate CH3Si(OH)2O– or phenylsilicate C6H5Si(OH)2O– anions and silica surface. The probability of these processes was estimated on the basis of analysis of the calculated energy characteristics. The reactions of formation of both methylsilicic and phenylsilicic aсids from their anions in the presence of carbon dioxide for binding hydroxide ions as hydrocarbonate ones are promoted by anion hydration (the energy effects are –61 and –46 kJ/mol respectively). The condensation of methylsilicic acid with silanol groups of silica surface is more effective than that of phenylsilicic one (the energy effects are –36 and –26 kJ/mol respectively). |
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