Computational understanding of Na-LTA for ethanol-water separation.
Phys Chem Chem Phys
; 26(5): 4505-4510, 2024 Jan 31.
Article
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| MEDLINE
| ID: mdl-38240530
ABSTRACT
There is a growing demand for high purity ethanol as an electronic chemical. The conventional distillation process is effective for separating ethanol from water but consumes a significant amount of energy. Selective membrane separation using the LTA-type molecular sieve has been introduced as an alternative. The density functional theory simulation indicates that aluminum (Al) sites are evenly distributed throughout the framework, while sodium (Na+) ions are preferentially located in the six-membered ring. The movement of ethanol molecules can cause Na+ ions to be transported towards the eight-membered ring, hindering the passage of ethanol through the channel. In contrast, the energy barrier for water molecules passing through the channel occupied by Na+ ions is significantly lower, leading to a high level of selectivity for ethanol-water separation.
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