Surface Adsorption Model Calculation Database and Its Application to Activity Prediction of Heterogeneous Catalysts

• KOBAYASHI Masato

  Faculty of Science and WPI-ICReDD, Hokkaido University, Kita 10 Nishi 8, Sapporo 060-0810, Japan ESICB, Kyoto University, 1-30 Goryo-Ohara, Nishikyo-ku, Kyoto 615-8245, Japan

• ONODA Haruka

  Graduate School of Chemical Sciences and Engineering, Hokkaido University, Kita 10 Nishi 8, Sapporo 060-0810, Japan

• KURODA Yusuke

  Graduate School of Chemical Sciences and Engineering, Hokkaido University, Kita 10 Nishi 8, Sapporo 060-0810, Japan

• TAKETSUGU Tetsuya

  Faculty of Science and WPI-ICReDD, Hokkaido University, Kita 10 Nishi 8, Sapporo 060-0810, Japan ESICB, Kyoto University, 1-30 Goryo-Ohara, Nishikyo-ku, Kyoto 615-8245, Japan

抄録

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.

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 18 (5), 251-253, 2019

  日本コンピュータ化学会

キーワード

• Calculation database
• Catalytic reaction
• Methane steam reforming
• Conversion rate
• Sparse modeling

詳細情報

• CRID: 1390283659866643840
• NII論文ID: 130007822900
• DOI: 10.2477/jccj.2019-0053
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/18/5/18_2019-0053/_pdf
• 本文言語コード: en
• データソース種別:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• 抄録ライセンスフラグ: 使用不可