ArticleLangmuir : the ACS journal of surfaces and colloids2025
Quantifying Gas Adsorption Variability and Optimal Si/Al Ratio for Rational Design of Aluminum-Substituted Zeolite Frameworks.
Article in Langmuir : the ACS journal of surfaces and colloids, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Experimental measurements often show significant variations in gas adsorption on aluminosilicate zeolites, thereby inducing considerable uncertainty in the gas separation and storage performance. These variations are largely attributed to the distribution of aluminum (Al) atoms within the zeolite framework. It is challenging to experimentally control the distribution of Al atoms during zeolite synthesis. The vast number of plausible Al-substituted configurations also makes it difficult to estimate the overall range of adsorption. To resolve this, we deploy a new representation of crystallographic frameworks using single repeating units (SRU). An SRU consists of the smallest network of tetrahedral atoms that can be repeated as a single building block to represent an entire zeolite framework. SRUs enable a selective enumeration of unique Al-substituted configurations, thereby leading to an efficient computational framework for quantifying the variations in equilibrium gas adsorption on Al-substituted zeolites without an exhaustive search. We apply this technique to analyze CO
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