Dataset Information

An Upper Bound Visualization of Design Trade-Offs in Adsorbent Materials for Gas Separations: CO₂ , N₂ , CH₄ , H₂ , O₂ , Xe, Kr, and Ar Adsorbents.

ABSTRACT: The last 20 years have seen many publications investigating porous solids for gas adsorption and separation. The abundance of adsorbent materials (this work identifies 1608 materials for CO₂ /N₂ separation alone) provides a challenge to obtaining a comprehensive view of the field, identifying leading design strategies, and selecting materials for process modeling. In 2021, the empirical bound visualization technique was applied, analogous to the Robeson upper bound from membrane science, to alkane/alkene adsorbents. These bound visualizations reveal that adsorbent materials are limited by design trade-offs between capacity, selectivity, and heat of adsorption. The current work applies the bound visualization to adsorbents for a wider range of gas pairs, including CO₂ , N₂ , CH₄ , H₂ , Xe, O₂ , and Kr. How this visual tool can identify leading materials and place new material discoveries in the context of the wider field is presented. The most promising current strategies for breaking design trade-offs are discussed, along with reproducibility of published adsorption literature, and the limitations of bound visualizations. It is hoped that this work inspires new materials that push the bounds of traditional trade-offs while also considering practical aspects critical to the use of materials on an industrial scale such as cost, stability, and sustainability.

SUBMITTER: Edens SJ

PROVIDER: S-EPMC10015871 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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An Upper Bound Visualization of Design Trade-Offs in Adsorbent Materials for Gas Separations: CO2 , N2 , CH4 , H2 , O2 , Xe, Kr, and Ar Adsorbents.

Edens Samuel J SJ McGrath Michael J MJ Guo Siyu S Du Zijuan Z Zhou Hemin H Zhong Lingshan L Shi Zuhao Z Wan Jieshuo J Bennett Thomas D TD Qiao Ang A Tao Haizheng H Li Neng N Cowan Matthew G MG

Advanced science (Weinheim, Baden-Wurttemberg, Germany) 20230116 8

The last 20 years have seen many publications investigating porous solids for gas adsorption and separation. The abundance of adsorbent materials (this work identifies 1608 materials for CO2 /N2 separation alone) provides a challenge to obtaining a comprehensive view of the field, identifying leading design strategies, and selecting materials for process modeling. In 2021, the empirical bound visualization technique was applied, analogous to the Robeson upper bound from mem ...[more]

PMID: 36646499

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Project description:Oxygen is a critical gas in numerous industries and is produced globally on a gigatonne scale, primarily through energy-intensive cryogenic distillation of air. The realization of large-scale adsorption-based air separations could enable a significant reduction in associated worldwide energy consumption and would constitute an important component of broader efforts to combat climate change. Certain small-scale air separations are carried out using N2-selective adsorbents, although the low capacities, poor selectivities, and high regeneration energies associated with these materials limit the extent of their usage. In contrast, the realization of O2-selective adsorbents may facilitate more widespread adoption of adsorptive air separations, which could enable the decentralization of O2 production and utilization and advance new uses for O2. Here, we present a detailed evaluation of the potential of metal-organic frameworks (MOFs) to serve as O2-selective adsorbents for air separations. Drawing insights from biological and molecular systems that selectively bind O2, we survey the field of O2-selective MOFs, highlighting progress and identifying promising areas for future exploration. As a guide for further research, the importance of moving beyond the traditional evaluation of O2 adsorption enthalpy, ΔH, is emphasized, and the free energy of O2 adsorption, ΔG, is discussed as the key metric for understanding and predicting MOF performance under practical conditions. Based on a proof-of-concept assessment of O2 binding carried out for eight different MOFs using experimentally derived capacities and thermodynamic parameters, we identify two existing materials and one proposed framework with nearly optimal ΔG values for operation under user-defined conditions. While enhancements are still needed in other material properties, the insights from the assessments herein serve as a guide for future materials design and evaluation. Computational approaches based on density functional theory with periodic boundary conditions are also discussed as complementary to experimental efforts, and new predictions enable identification of additional promising MOF systems for investigation.

Dataset Information

An Upper Bound Visualization of Design Trade-Offs in Adsorbent Materials for Gas Separations: CO₂ , N₂ , CH₄ , H₂ , O₂ , Xe, Kr, and Ar Adsorbents.

Publications

An Upper Bound Visualization of Design Trade-Offs in Adsorbent Materials for Gas Separations: CO<sub>2</sub> , N<sub>2</sub> , CH<sub>4</sub> , H<sub>2</sub> , O<sub>2</sub> , Xe, Kr, and Ar Adsorbents.

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