Multiscale Analysis for Catalytic Reaction on Silica Surface Modelling of Surface Elementary Processes by DFT

• SHIOZAKI Seiji

  東洋大学計算力学研究センター

• SAKIYAMA Yukinori

  University of California, Berkeley

• TAKAGI Shu

  理化学研究所 東京大学

• MATSUMOTO Yoichiro

  東京大学

Bibliographic Information

Other Title

• シリカ表面における触媒反応機構のマルチスケール解析　　密度汎関数法による表面素過程のモデル化
• シリカ ヒョウメン ニ オケル ショクバイ ハンノウ キコウ ノ マルチスケール カイセキ ミツド ハンカンスウホウ ニ ヨル ヒョウメンソ カテイ ノ モデルカ
• Multiscale Analysis for Catalytic Reaction on Silica Surface
• Modelling of Surface Elementary Processes by DFT
• 密度汎関数法による表面素過程のモデル化

Abstract

We have been developing a catalytic recombination model of oxygen and nitrogen atoms on a silica surface based on the multiscale analysis from the ab initio calculation. In this paper, we focus on desorption and surface migration of oxygen atoms on the α-quartz (0001) reconstructed surface as the first stage of the multiscale analysis. Our calculation by the density functional theory shows the adsorption energy is 2.19eV and the energy barrier of surface migration of an adsorbed atom is 1.46eV. Transition rates of desorption and surface migration were calculated by the transition state theory and compared with literatures.

Journal

• JOURNAL OF THE JAPAN SOCIETY FOR AERONAUTICAL AND SPACE SCIENCES

  JOURNAL OF THE JAPAN SOCIETY FOR AERONAUTICAL AND SPACE SCIENCES 57 (669), 391-396, 2009

  THE JAPAN SOCIETY FOR AERONAUTICAL AND SPACE SCIENCES

Keywords

• Multiscale Analysis
• Surface Reaction
• Density Functional Theory
• Heterogeneous Catalysis
• Kinetic Monte Carlo

Details

• CRID: 1390282679446080384
• NII Article ID: 10026121444
• NII Book ID: AA11307372
• DOI: 10.2322/jjsass.57.391
• ISSN: 24323691
• ISSN: 13446460
• NDL BIB ID: 10467649
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I10467649
• Web Site: https://www.jstage.jst.go.jp/article/jjsass/57/669/57_669_391/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed