Pressure swing adsorption (PSA) is a cost-effective and efficient method for oxygen production. It is crucial to improve the adsorption capacity of zeolite adsorbent material to facilitate oxygen production for PSA. Based on the molecular simulation method, the Ag and Ce were doped into Lithium-based Low Silica X (Li-LSX) zeolite to enhance the adsorption of O. The developed adsorption model is in good agreement with the experimental results. Equilibrium parameters including adsorption capacity, heterogeneity, and N/O selectivity were obtained by fitting with the Langmuir-Freundlich model. The results showed that the N/O selectivity of AgLi-LSX with a 30% Ag exchange ratio was 3.2% higher compared with Li-LSX, while the adsorption capacity of CeLi-LSX with a 30% Ce exchange ratio was 27.4% greater for O than Li-LSX. In addition, the isosteric adsorption heats and distributions of potential energy were simulated to reveal the mechanism of performance enhancement. The adsorption capacity for O exhibited a sustained increase trend as the exchange ratio of Ce increased. The findings of this research can guide the development of oxygen-selective adsorbents and reduce the cost of PSA oxygen production.

中文翻译：

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改善氧气吸附的分子见解：Li-LSX 中的 Ag+ 和 Ce3+ 掺杂用于空气分离


变压吸附（PSA）是一种经济高效的制氧方法。提高沸石吸附材料的吸附能力对于促进PSA制氧至关重要。基于分子模拟方法，将Ag和Ce掺杂到锂基低硅X（Li-LSX）沸石中以增强O的吸附。所建立的吸附模型与实验结果吻合良好。通过Langmuir-Freundlich模型拟合得到吸附容量、异质性和N/O选择性等平衡参数。结果表明，Ag交换比为30%的AgLi-LSX的N/O选择性比Li-LSX高3.2%，而Ce交换比为30%的CeLi-LSX的吸附容量比Li-LSX高27.4%。 O比Li-LSX。此外，还模拟了等排吸附热和势能分布，以揭示性能增强的机制。随着Ce交换比的增加，O的吸附容量呈现持续增加的趋势。这项研究的结果可以指导氧气选择性吸附剂的开发并降低变压吸附制氧的成本。