First-principles study of water adsorption on Ci-Al2O 3(0001): Influence of hydrogen isotope

N. Nunomura; S. Sunada; K. Watanabe

doi:10.13182/FST11-A12620

First-principles study of water adsorption on Ci-Al₂O ₃(0001): Influence of hydrogen isotope

N. Nunomura^*, S. Sunada, K. Watanabe

^*Corresponding author for this work

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

1 Scopus citations

Abstract

Adsorption of H₂O on the α-Al₂O ₃(0001) surface was studied by means of a first-principles calculation based on density functional theory (DFT). We also investigated the behavior of the isotope exchange by substituting a protium atom with deuterium or tritium. The oxygen atom of H₂O adsorbs on the Al atom of the outermost surface layer, the entire water molecule is slanted at the direction of a hollow site, and a molecular plane is nearly parallel to the surface. The adsorbed states are mostly due to coupling of lone-pair electrons of H ₂O with the empty p orbitais of the Al atom of surface. The behavior of dissociation for H₂O is clarified from molecular dynamics simulations, indicating that the second neighbor oxygen atom is more preferable adsorption site for dissociation than the nearest neighbor oxygen atom on the surface.

Original language	English
Pages (from-to)	1155-1158
Number of pages	4
Journal	Fusion Science and Technology
Volume	60
Issue number	3
DOIs	https://doi.org/10.13182/FST11-A12620
State	Published - 2011/10

ASJC Scopus subject areas

Civil and Structural Engineering
Nuclear and High Energy Physics
Nuclear Energy and Engineering
General Materials Science
Mechanical Engineering

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10.13182/FST11-A12620

Cite this

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title = "First-principles study of water adsorption on Ci-Al2O 3(0001): Influence of hydrogen isotope",

abstract = "Adsorption of H2O on the α-Al2O 3(0001) surface was studied by means of a first-principles calculation based on density functional theory (DFT). We also investigated the behavior of the isotope exchange by substituting a protium atom with deuterium or tritium. The oxygen atom of H2O adsorbs on the Al atom of the outermost surface layer, the entire water molecule is slanted at the direction of a hollow site, and a molecular plane is nearly parallel to the surface. The adsorbed states are mostly due to coupling of lone-pair electrons of H 2O with the empty p orbitais of the Al atom of surface. The behavior of dissociation for H2O is clarified from molecular dynamics simulations, indicating that the second neighbor oxygen atom is more preferable adsorption site for dissociation than the nearest neighbor oxygen atom on the surface.",

author = "N. Nunomura and S. Sunada and K. Watanabe",

year = "2011",

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T1 - First-principles study of water adsorption on Ci-Al2O 3(0001)

T2 - Influence of hydrogen isotope

AU - Nunomura, N.

AU - Sunada, S.

AU - Watanabe, K.

PY - 2011/10

Y1 - 2011/10

N2 - Adsorption of H2O on the α-Al2O 3(0001) surface was studied by means of a first-principles calculation based on density functional theory (DFT). We also investigated the behavior of the isotope exchange by substituting a protium atom with deuterium or tritium. The oxygen atom of H2O adsorbs on the Al atom of the outermost surface layer, the entire water molecule is slanted at the direction of a hollow site, and a molecular plane is nearly parallel to the surface. The adsorbed states are mostly due to coupling of lone-pair electrons of H 2O with the empty p orbitais of the Al atom of surface. The behavior of dissociation for H2O is clarified from molecular dynamics simulations, indicating that the second neighbor oxygen atom is more preferable adsorption site for dissociation than the nearest neighbor oxygen atom on the surface.

AB - Adsorption of H2O on the α-Al2O 3(0001) surface was studied by means of a first-principles calculation based on density functional theory (DFT). We also investigated the behavior of the isotope exchange by substituting a protium atom with deuterium or tritium. The oxygen atom of H2O adsorbs on the Al atom of the outermost surface layer, the entire water molecule is slanted at the direction of a hollow site, and a molecular plane is nearly parallel to the surface. The adsorbed states are mostly due to coupling of lone-pair electrons of H 2O with the empty p orbitais of the Al atom of surface. The behavior of dissociation for H2O is clarified from molecular dynamics simulations, indicating that the second neighbor oxygen atom is more preferable adsorption site for dissociation than the nearest neighbor oxygen atom on the surface.

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