Predicting metal-organic frameworks as catalysts to fix carbon dioxide to cyclic carbonate by machine learning
The process of discovering and developing new materials currently requires considerable effort, time, and expense. Machine learning (ML) algorithms can potentially provide quick and accurate methods for screening new materials. In the present work, the features of the metal organic frameworks (MOFs)...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2021-09-01
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| Series: | Journal of Materiomics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352847821000265 |
| _version_ | 1827844387174875136 |
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| author | Shuyuan Li Yunjiang Zhang Yuxuan Hu Bijin Wang Shaorui Sun Xinwu Yang Hong He |
| author_facet | Shuyuan Li Yunjiang Zhang Yuxuan Hu Bijin Wang Shaorui Sun Xinwu Yang Hong He |
| author_sort | Shuyuan Li |
| collection | DOAJ |
| description | The process of discovering and developing new materials currently requires considerable effort, time, and expense. Machine learning (ML) algorithms can potentially provide quick and accurate methods for screening new materials. In the present work, the features of the metal organic frameworks (MOFs) as a catalyst for fixing carbon dioxide into cyclic carbonate were extracted to build a data set, which were collected from the experimental results of approximately 100 published papers. Classifiers were trained with the data set with various ML algorithms, including support vector machine (SVM), K-nearest neighbor classification (KNN), decision trees (DT), stochastic gradient descent (SGD), and neural networks (NN), to predict the catalytic performance. The ML models were trained on 80% of the data set and then tested on the remaining 20% to predict the carbon dioxide fixation ability. The trained ML model was extended to explore 1311 hypothetical MOFs, and some structures displayed a strong catalytic ability. Finally, the six best metal ions (Mn, V, Cu, Ni, Zr and Y) and four best ligands (tactmb, tdcbpp, TCPP, H3L) were determined. These six metals and four ligands could be combined into 24 MOFs, which are strongly potential catalysts for carbon dioxide fixation. Using machine learning methods can speed up the screening of materials, and this methodology is promising for application not only to MOFs as catalysts but also in many other materials science projects. |
| first_indexed | 2024-03-12T08:42:10Z |
| format | Article |
| id | doaj.art-aefe00e5cacc4de1bf8d99e2ef6f7738 |
| institution | Directory Open Access Journal |
| issn | 2352-8478 |
| language | English |
| last_indexed | 2024-03-12T08:42:10Z |
| publishDate | 2021-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materiomics |
| spelling | doaj.art-aefe00e5cacc4de1bf8d99e2ef6f77382023-09-02T16:45:29ZengElsevierJournal of Materiomics2352-84782021-09-017510291038Predicting metal-organic frameworks as catalysts to fix carbon dioxide to cyclic carbonate by machine learningShuyuan Li0Yunjiang Zhang1Yuxuan Hu2Bijin Wang3Shaorui Sun4Xinwu Yang5Hong He6Beijing Key Laboratory for Green Catalysis and Separation, The Faculty of Environment and Life, Beijing University of Technology, Beijing, 100124, ChinaBeijing Key Laboratory for Green Catalysis and Separation, The Faculty of Environment and Life, Beijing University of Technology, Beijing, 100124, ChinaSchool of Software Engineering, Beijing University of Technology, Beijing, 100124, ChinaFaculty of Information, Beijing University of Technology, Beijing, 100124, ChinaBeijing Key Laboratory for Green Catalysis and Separation, The Faculty of Environment and Life, Beijing University of Technology, Beijing, 100124, China; Corresponding author.Faculty of Information, Beijing University of Technology, Beijing, 100124, China; Corresponding author.Beijing Key Laboratory for Green Catalysis and Separation, The Faculty of Environment and Life, Beijing University of Technology, Beijing, 100124, China; Corresponding author.The process of discovering and developing new materials currently requires considerable effort, time, and expense. Machine learning (ML) algorithms can potentially provide quick and accurate methods for screening new materials. In the present work, the features of the metal organic frameworks (MOFs) as a catalyst for fixing carbon dioxide into cyclic carbonate were extracted to build a data set, which were collected from the experimental results of approximately 100 published papers. Classifiers were trained with the data set with various ML algorithms, including support vector machine (SVM), K-nearest neighbor classification (KNN), decision trees (DT), stochastic gradient descent (SGD), and neural networks (NN), to predict the catalytic performance. The ML models were trained on 80% of the data set and then tested on the remaining 20% to predict the carbon dioxide fixation ability. The trained ML model was extended to explore 1311 hypothetical MOFs, and some structures displayed a strong catalytic ability. Finally, the six best metal ions (Mn, V, Cu, Ni, Zr and Y) and four best ligands (tactmb, tdcbpp, TCPP, H3L) were determined. These six metals and four ligands could be combined into 24 MOFs, which are strongly potential catalysts for carbon dioxide fixation. Using machine learning methods can speed up the screening of materials, and this methodology is promising for application not only to MOFs as catalysts but also in many other materials science projects.http://www.sciencedirect.com/science/article/pii/S2352847821000265Machine learningMetal-organic frameworksCatalystsCO2 fixationCyclic carbonate |
| spellingShingle | Shuyuan Li Yunjiang Zhang Yuxuan Hu Bijin Wang Shaorui Sun Xinwu Yang Hong He Predicting metal-organic frameworks as catalysts to fix carbon dioxide to cyclic carbonate by machine learning Journal of Materiomics Machine learning Metal-organic frameworks Catalysts CO2 fixation Cyclic carbonate |
| title | Predicting metal-organic frameworks as catalysts to fix carbon dioxide to cyclic carbonate by machine learning |
| title_full | Predicting metal-organic frameworks as catalysts to fix carbon dioxide to cyclic carbonate by machine learning |
| title_fullStr | Predicting metal-organic frameworks as catalysts to fix carbon dioxide to cyclic carbonate by machine learning |
| title_full_unstemmed | Predicting metal-organic frameworks as catalysts to fix carbon dioxide to cyclic carbonate by machine learning |
| title_short | Predicting metal-organic frameworks as catalysts to fix carbon dioxide to cyclic carbonate by machine learning |
| title_sort | predicting metal organic frameworks as catalysts to fix carbon dioxide to cyclic carbonate by machine learning |
| topic | Machine learning Metal-organic frameworks Catalysts CO2 fixation Cyclic carbonate |
| url | http://www.sciencedirect.com/science/article/pii/S2352847821000265 |
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