Advances in machine learning-based materials research for MOFs: energy gas adsorption separation

被引：0

作者：

Wen Y. ^{[1
]}

Fu J. ^{[1
]}

Liu D. ^{[1
,2
]}

机构：

[1] State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing

[2] College of Chemical Engineering, Qinghai University, Qinghai, Xining

来源：

Huagong Xuebao/CIESC Journal | 2024年 / 75卷 / 04期

关键词：

adsorption; computer simulation; machine learning; MOFs; separation;

D O I：

10.11949/0438-1157.20231381

中图分类号：

学科分类号：

摘要：

Metal-organic frameworks (MOFs) have attracted much attention in the field of gas adsorption and separation due to their high porosity and ultra-high specific surface area, and the database of MOFs has been enriched as a result. The use of high-throughput computational screening methods can provide rich structural properties and performance data, which is beneficial to screening materials with high performance from a large number of metal-organic framework materials. In order to fully explore the information within the data, machine learning is used as an auxiliary tool that can reveal the implicit metal-organic framework structure and property relationships. To gain a greater understanding of the performance trends of metal-organic framework materials in different applications, especially in gas storage and separation, machine learning methods are also widely used. The latest research progress in machine learning prediction and design of metal-organic framework materials applied to the adsorption and separation of combustible gases is reviewed in terms of the descriptors of metal-organic frameworks suitable for machine learning work, and the screening and prediction of material properties by using machine learning methods, which accelerates the pace of the design and development of metal-organic frameworks, and guides the direction and rules of material synthesis, reducing the cost of manpower and material resources. © 2024 Materials China. All rights reserved.

引用

页码：1370 / 1381

页数：11

共 83 条

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