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

doi:10.1143/jjap.39.4275

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

IMR - Materials Design Division

Tohoku University

Research output: Contribution to journal › Article › peer-review

5 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 language	English
Pages (from-to)	4275-4278
Number of pages	4
Journal	Japanese Journal of Applied Physics
Volume	39
Issue number	7 B
DOIs	https://doi.org/10.1143/jjap.39.4275
Publication status	Published - 2000

Keywords

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

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10.1143/jjap.39.4275

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

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.",

keywords = "Adsorption, Adsorption site, Clean metal surface, Density functional theory, Periodic boundary condition",

author = "Hui Zhou and Hiroyuki Tamura and Seiichi Takami and Momoji Kubo and Nourbosyn Zhanpeisov and Akira Miyamoto",

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TY - JOUR

T1 - Adsorption properties of CH3OH on Al (111) and Fe (100) surfaces

T2 - A periodic first-principles investigation

AU - Zhou, Hui

AU - Tamura, Hiroyuki

AU - Takami, Seiichi

AU - Kubo, Momoji

AU - Zhanpeisov, Nourbosyn

AU - Miyamoto, Akira

PY - 2000

Y1 - 2000

N2 - 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.

AB - 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.

KW - Adsorption

KW - Adsorption site

KW - Clean metal surface

KW - Density functional theory

KW - Periodic boundary condition

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JF - Japanese Journal of Applied Physics

IS - 7 B

ER -

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

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Keywords

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