7 被引用数 (Scopus)

抄録

Density functional theory has been used to investigate the adsorption of small molecules on Fe-based multi-component clusters. The energetic, electronic and structural properties of CO and H2 on the catalyst surfaces are calculated. It has been found that Cr, Mn, Mo, Zr and Re could be used as additional elements in the Fe-based catalysts, since the activation of CO and H2 molecules is increased as compared with the unsupported Fe catalyst. The obtained results are in agreement with available experimental data that confirmed the validity of selected calculation method and models.

本文言語English
ページ(範囲)2180-2183
ページ数4
ジャーナルMaterials Transactions
42
11
DOI
出版ステータスPublished - 2001 11

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

フィンガープリント

「Theoretical study on Fe-based metal clusters: Application in heterogeneous catalysis」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

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