Adsorption properties of CH3OH on Al (111) and Fe (100) surfaces: A periodic first-principles investigation

Hui Zhou, Hiroyuki Tamura, Seiichi Takami, Momoji Kubo, Nourbosyn Zhanpeisov, Akira Miyamoto

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The molecular adsorption of CH3OH on different metal surfaces including Al (111) and Fe (100) is reported. We present the results of a density functional theory (DFT) study on the mechanism of the molecular adsorption of methanol by applying the generalized gradient approximation (GGA) to a three-dimensional supercell representing aluminum and iron crystal planes. It has been observed that the molecular adsorption of CH3OH on the Fe (100) surface occurs more easily than that on the Al (111) surface. The on-top adsorption of the O atom of CH3OH is found to be more energetically favorable on the Al (111) surface. The different orientations of the CH3 group of CH3OH have almost the same adsorption energies.

Original languageEnglish
Pages (from-to)4275-4278
Number of pages4
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume39
Issue number7 B
DOIs
Publication statusPublished - 2000

Keywords

  • Adsorption
  • Adsorption site
  • Clean metal surface
  • Density functional theory
  • Periodic boundary condition

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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