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Application of response surface method using rapid screening, support vector machine, and multiple regression on the acidity and activity of Si-Al-Zr ternary oxide.

Journal of combinatorial chemistry (2010-05-22)
Kohji Omata, Yuichiro Yamazaki, Yasukazu Kobayashi, Muneyoshi Yamada
ABSTRACT

To study the synergistic effect on the acidity and activity of Si-Al-Zr ternary oxide system, the mixture design of experiments was applied to prepare the ternary oxides by a sol-gel method, and rapid screening on dehydration of isopropanol and Friedel-Crafts reaction was conducted to determine the activities. These activities, amount of acid site determined by pyridine pulse, and specific surface area, were correlated with the oxide composition by means of support vector machine. Clear synergy among the Si-Al-Zr was observed on the acidic character and the surface area, whereas no synergy between Al-Zr was observed on the catalytic activities. Multiple regression was then conducted to find a relationship between the activities and the characters. The term of Si molar fraction in the oxide was essential for good regression, and acid strength determined by peak temperature of NH(3) desorption was related to the Si fraction. Thus, simple and rapid technique for activity test and characterization can be integrated by means of support vector machine and multiple regression, and some insights of the active site were obtained.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
Anisole, ≥99%, FCC, FG
Supelco
Anisole, analytical standard
Sigma-Aldrich
Anisole, anhydrous, 99.7%
Sigma-Aldrich
Anisole, ReagentPlus®, 99%
Supelco
Anisole, Pharmaceutical Secondary Standard; Certified Reference Material