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Hydrogen fluoride adsorption and reaction on the α-Al2O3(0001) surface: A density functional theory study
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10.1063/1.3694102
/content/aip/journal/jcp/136/11/10.1063/1.3694102
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/11/10.1063/1.3694102

Figures

Image of FIG. 1.
FIG. 1.

Surface models of α-Al2O3(0001) and the possible adsorption sites. (a) p(1×1), (b) p(2×1), and (c) possible adsorption sites.

Image of FIG. 2.
FIG. 2.

(a)–(f) Adsorption structures of HF on the α-Al2O3(0001) surface at different coverages.

Image of FIG. 3.
FIG. 3.

Relative energy of HF reaction on α-Al2O3(0001).

Image of FIG. 4.
FIG. 4.

(a)–(c) Coadsorption structures of H2O and HF on the α-Al2O3(0001) surface.

Image of FIG. 5.
FIG. 5.

(a)–(h) Density of states of the typical configurations for HF adsorbed on α-Al2O3(0001) at different coverages. The vertical dash line indicates the Fermi level at 0 eV.

Image of FIG. 6.
FIG. 6.

(a)–(c) Charge density difference of the typical configurations of HF/α-Al2O3(0001). The isosurface value is set as 0.01 e/Å3.

Image of FIG. 7.
FIG. 7.

Charge density of α-Al2O3(0001) (a) and HF/α-Al2O3(0001) (b). The isosurface value is set as 0.05 e/Å3.

Tables

Generic image for table
Table I.

Tested results of cutoff energy, vacuum space, and k-point mesh for a HF molecule adsorbed in the p(2×1) model.

Generic image for table
Table II.

Surface energies and adsorption energies of HF on different models.

Generic image for table
Table III.

The optimized structure parameters and adsorption energies of HF on the α-Al2O3(0001) surface at different coverages.

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/content/aip/journal/jcp/136/11/10.1063/1.3694102
2012-03-15
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hydrogen fluoride adsorption and reaction on the α-Al2O3(0001) surface: A density functional theory study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/11/10.1063/1.3694102
10.1063/1.3694102
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