The COF Space: Materials Features, Gas Adsorption, and Separation Performances Assessed by Machine Learning

IF 9.6 1区化学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY ACS Materials Letters Pub Date : 2025-02-11 DOI:10.1021/acsmaterialslett.4c0259410.1021/acsmaterialslett.4c02594

Gokhan Onder Aksu, and , Seda Keskin*,

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Abstract

Covalent organic frameworks (COFs) are promising materials for gas adsorption; however, only a small number of COFs has been studied for a few types of gas separations to date. To unlock the full potential of the COF space, composed of 69 784 different types of materials, we studied the adsorption of five important gas molecules, CO₂, CH₄, H₂, N₂, and O₂ in COFs at various pressures combining high-throughput molecular simulations and machine learning. Adsorbent performances of COFs were then explored for industrially critical separations, such as CO₂/CH₄, CO₂/H₂, CO₂/N₂, CH₄/H₂, CH₄/N₂, and O₂/N₂. The key structural and chemical properties of the most promising adsorbents were revealed. Our work offers the most extensive dataset produced for COFs in the literature composed of ∼4.3 million data points for all synthesized and hypothetical COFs’ structural, chemical, and energetic features; gas adsorption properties; and selectivities to facilitate the materials discovery.

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COF 空间：通过机器学习评估材料特征、气体吸附和分离性能

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来源期刊

ACS Materials Letters MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

14.60

自引率

3.50%

发文量

261

期刊介绍： ACS Materials Letters is a journal that publishes high-quality and urgent papers at the forefront of fundamental and applied research in the field of materials science. It aims to bridge the gap between materials and other disciplines such as chemistry, engineering, and biology. The journal encourages multidisciplinary and innovative research that addresses global challenges. Papers submitted to ACS Materials Letters should clearly demonstrate the need for rapid disclosure of key results. The journal is interested in various areas including the design, synthesis, characterization, and evaluation of emerging materials, understanding the relationships between structure, property, and performance, as well as developing materials for applications in energy, environment, biomedical, electronics, and catalysis. The journal has a 2-year impact factor of 11.4 and is dedicated to publishing transformative materials research with fast processing times. The editors and staff of ACS Materials Letters actively participate in major scientific conferences and engage closely with readers and authors. The journal also maintains an active presence on social media to provide authors with greater visibility.

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