Surface Adsorption Model Calculation Database and Its Application to Activity Prediction of Heterogeneous Catalysts [Published online J. Comput. Chem. Jpn., 18, 251-253, by J-STAGE]

[Published online Journal of Computer Chemistry, Japan Vol.18, 251-253, by J-STAGE]
<Title:> Surface Adsorption Model Calculation Database and Its Application to Activity Prediction of Heterogeneous Catalysts
<Author(s):> Masato KOBAYASHI, Haruka ONODA, Yusuke KURODA, Tetsuya TAKETSUGU
<Corresponding author E-Mill:> k-masato(at)sci.hokudai.ac.
<Abstract:> The surface adsorption model calculation database, which we are constructing from systematic quantum chemical calculations, is reported. The database can be utilized to analyze heterogeneous catalytic reactions. As an application, we predicted the experimental catalytic activity for the methane steam reforming reaction with this database by using the sparse modeling techniques.
<Keywords:> Calculation database, Catalytic reaction, Methane steam reforming, Conversion rate, Sparse modeling
<URL:> https://www.jstage.jst.go.jp/article/jccj/18/5/18_2019-0053/_article/-char/ja/