Density functional calculations for H2 adsorption on Fe(OH) 3 by considering molecular orientation

Rifki Muhida; Agus Susanto; Tomoya Kishi; Tanglaw Roman; Wilson A. Diño; Hiroshi Nakanishi; Hideaki Kasai

doi:10.3131/jvsj.48.205

Density functional calculations for H₂ adsorption on Fe(OH) ₃ by considering molecular orientation

Rifki Muhida, Agus Susanto, Tomoya Kishi, Tanglaw Roman, Wilson A. Diño, Hiroshi Nakanishi, Hideaki Kasai

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

Abstract

H₂ adsorption on Fe(OH)₃ is investigated by using the density functional theory (DFT) for the H₂ molecular orientation θ= 10° with respect to the surface normal and that for the H ₂ molecular orientation θ = 70°. From the PES results of H₂-Fe(OH)₃ system, we find that for the H₂ molecular orientation θ= 10°, a potential well is at Z = 4.2 Å with a depth of around 4.4 meV while for the H₂ molecular orientation θ = 70°, a potential well is at Z = 3.0 Å with a depth of around 17.7 meV. The small binding energy and the positions of potential well with respect to the surface of these adsorption states are typical for physisorption.

Original language	English
Pages (from-to)	205-207
Number of pages	3
Journal	Shinku/Journal of the Vacuum Society of Japan
Volume	48
Issue number	3
DOIs	https://doi.org/10.3131/jvsj.48.205
Publication status	Published - 2005
Externally published	Yes

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title = "Density functional calculations for H2 adsorption on Fe(OH) 3 by considering molecular orientation",

abstract = "H2 adsorption on Fe(OH)3 is investigated by using the density functional theory (DFT) for the H2 molecular orientation θ= 10° with respect to the surface normal and that for the H 2 molecular orientation θ = 70°. From the PES results of H2-Fe(OH)3 system, we find that for the H2 molecular orientation θ= 10°, a potential well is at Z = 4.2 {\AA} with a depth of around 4.4 meV while for the H2 molecular orientation θ = 70°, a potential well is at Z = 3.0 {\AA} with a depth of around 17.7 meV. The small binding energy and the positions of potential well with respect to the surface of these adsorption states are typical for physisorption.",

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T1 - Density functional calculations for H2 adsorption on Fe(OH) 3 by considering molecular orientation

AU - Muhida, Rifki

AU - Susanto, Agus

AU - Kishi, Tomoya

AU - Roman, Tanglaw

AU - Diño, Wilson A.

AU - Nakanishi, Hiroshi

AU - Kasai, Hideaki

PY - 2005

Y1 - 2005

N2 - H2 adsorption on Fe(OH)3 is investigated by using the density functional theory (DFT) for the H2 molecular orientation θ= 10° with respect to the surface normal and that for the H 2 molecular orientation θ = 70°. From the PES results of H2-Fe(OH)3 system, we find that for the H2 molecular orientation θ= 10°, a potential well is at Z = 4.2 Å with a depth of around 4.4 meV while for the H2 molecular orientation θ = 70°, a potential well is at Z = 3.0 Å with a depth of around 17.7 meV. The small binding energy and the positions of potential well with respect to the surface of these adsorption states are typical for physisorption.

AB - H2 adsorption on Fe(OH)3 is investigated by using the density functional theory (DFT) for the H2 molecular orientation θ= 10° with respect to the surface normal and that for the H 2 molecular orientation θ = 70°. From the PES results of H2-Fe(OH)3 system, we find that for the H2 molecular orientation θ= 10°, a potential well is at Z = 4.2 Å with a depth of around 4.4 meV while for the H2 molecular orientation θ = 70°, a potential well is at Z = 3.0 Å with a depth of around 17.7 meV. The small binding energy and the positions of potential well with respect to the surface of these adsorption states are typical for physisorption.

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DO - 10.3131/jvsj.48.205

M3 - Article

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JO - Shinku/Journal of the Vacuum Society of Japan

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Density functional calculations for H₂ adsorption on Fe(OH) ₃ by considering molecular orientation

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