Failure‐Experiment‐Supported Optimization of Poorly Reproducible Synthetic Conditions for Novel Lanthanide Metal‐Organic Frameworks with Two‐Dimensional Secondary Building Units**
| Autor: | Hiroshi Uji-i, Daisuke Tanaka, Hirofumi Yoshikawa, Yoshinobu Kamakura, Akihiro Inokuchi, Zechen Zhang, Yu Kitamura, Emi Terado, Tomoko Inose, Masaharu Tanimizu |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Lanthanide
Reproducibility Chemistry Solvothermal synthesis Organic Chemistry Reproducibility of Results General Chemistry Lanthanoid Series Elements Catalysis Chemical engineering Impurity Cluster (physics) Humans Metal-organic framework Relative humidity Adsorption Protons Metal-Organic Frameworks |
| Zdroj: | Chemistry – A European Journal. 27(No. 66):16347-16353 |
| ISSN: | 0947-6539 |
| Popis: | Novel metal-organic frameworks containing lanthanide double-layer-based secondary building units (KGF-3) were synthesized by using machine learning (ML). Isolating pure KGF-3 was challenging, and the synthesis was not reproducible because impurity phases were frequently obtained under the same synthetic conditions. Thus, dominant factors for the synthesis of KGF-3 were identified, and its synthetic conditions were optimized by using two ML techniques. Cluster analysis was used to classify the obtained powder X-ray diffractometry patterns of the products and thus automatically determine whether the experiments were successful. Decision-tree analysis was used to visualize the experimental results, after extracting factors that mainly affected the synthetic reproducibility. Water-adsorption isotherms revealed that KGF-3 possesses unique hydrophilic pores. Impedance measurements demonstrated good proton conductivities (σ=5.2×10-4 S cm-1 for KGF-3(Y)) at a high temperature (363 K) and relative humidity of 95 % RH. |
| Databáze: | OpenAIRE |
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